C-82

CAT: 0127-BUP02467-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP02467-03Size:10 mg

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CAS Number

1422253-37-9

Purity

=98%

Smiles

[H][C@]12[C@H](C)N(Cc3cccc4cccnc34)C(=O)[C@H](Cc3ccc(O)cc3)N1C(=O)CN(C)N2C(=O)NCc1ccccc1

Chemical Information

(6S,9S,9AS)-N-benzyl-6-(4-hydroxybenzyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)hexahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide

CAS Number	1422253-37-9
PubChem CID	73602848
IUPAC Name	(6S,9S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
Molecular Formula	C33H34N6O4
Molecular Weight	578.7
XLogP	3.9
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	43
Formal Charge	0
Complexity	998

SMILES

C[C@H]1[C@H]2N([C@H](C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)O)C(=O)CN(N2C(=O)NCC6=CC=CC=C6)C

InChI

InChI=1S/C33H34N6O4/c1-22-31-38(29(41)21-36(2)39(31)33(43)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(40)16-14-23)32(42)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31,40H,18-21H2,1-2H3,(H,35,43)/t22-,28-,31-/m0/s1

InChIKey

KLGHKOORFHZFGO-AZXNYEMZSA-N

Chemical Structure

2D Structure

CAS: 1422253-37-9

CID: 73602848

Formula: C33H34N6O4

MW: 578.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	578.7
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	578.26415359
Monoisotopic Mass	578.26415359
Topological Polar Surface Area	109 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	998
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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C-82

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