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NDT 9513727 100mg

CAT: 0628-A24474-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A24474-100Size:100 mg
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CAS Number
439571-48-9

Chemical Information

Ndt-9513727

a C5a receptor inverse agonist; structure in first source

CAS Number439571-48-9
PubChem CID10210160
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
Molecular FormulaC36H35N3O4
Molecular Weight573.7
XLogP7
Topological Polar Surface Area58
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count43
Formal Charge0
Complexity816
SMILES
CCCCN1C(=C(N=C1C2=CC=CC=C2)C3=CC=CC=C3)CN(CC4=CC5=C(C=C4)OCO5)CC6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3
InChIKey
ITACCRHKSPSKKL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ndt-9513727
CAS: 439571-48-9
CID: 10210160
Formula: C36H35N3O4
MW: 573.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.7
XLogP37
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass573.26275661
Monoisotopic Mass573.26275661
Topological Polar Surface Area58 Ų
Heavy Atom Count43
Formal Charge0
Complexity816
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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