N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C30H26ClN5O — CID 46348548

IUPACN-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccccc1)C(c1cccc(Cl)c1)c1cccn1-2
InChIInChI=1S/C30H26ClN5O/c1-21-26-20-35(30(37)32-19-22-10-4-2-5-11-22)28(23-12-8-13-24(31)18-23)27-16-9-17-34(27)29(26)36(33-21)25-14-6-3-7-15-25/h2-18,28H,19-20H2,1H3,(H,32,37)
InChIKeyJYGVCXIUMPOSEL-UHFFFAOYSA-N
MW508.03 g/mol
LogP6.44
Rot. Bonds4

About N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348548) has the molecular formula C30H26ClN5O and a molecular weight of 508.03 g/mol. Its IUPAC name is N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348548
Molecular FormulaC30H26ClN5O
Molecular Weight508.03 g/mol
Exact Mass507.18
IUPAC NameN-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccccc1)C(c1cccc(Cl)c1)c1cccn1-2
InChIInChI=1S/C30H26ClN5O/c1-21-26-20-35(30(37)32-19-22-10-4-2-5-11-22)28(23-12-8-13-24(31)18-23)27-16-9-17-34(27)29(26)36(33-21)25-14-6-3-7-15-25/h2-18,28H,19-20H2,1H3,(H,32,37)
InChIKeyJYGVCXIUMPOSEL-UHFFFAOYSA-N
XLogP6.44
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874603
9-(3-chlorophenyl)-5-methyl-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348556
(9S)-N-benzyl-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874267
(9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874671
(9S)-N-benzyl-9-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892395
(9S)-N-(3-chlorophenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874621
(9R)-9-(3-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874582
(9R)-9-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874564
(9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98225128
(9S)-N-[(3-methoxyphenyl)methyl]-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98330600
(9R)-9-(3-chlorophenyl)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224830
(9S)-9-(4-chlorophenyl)-5-methyl-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873903

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348548) is N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccccc1)C(c1cccc(Cl)c1)c1cccn1-2.
What is the InChIKey of N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is JYGVCXIUMPOSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O/c1-21-26-20-35(30(37)32-19-22-10-4-2-5-11-22)28(23-12-8-13-24(31)18-23)27-16-9-17-34(27)29(26)36(33-21)25-14-6-3-7-15-25/h2-18,28H,19-20H2,1H3,(H,32,37).
What are the key properties of N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 508.03 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).