2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C29H29ClN4O3 — CID 10142601

IUPAC2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCN1NC(Cc2ccccc2)n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CCCO)cc1c32
InChIInChI=1S/C29H29ClN4O3/c1-33-25-15-21(8-5-13-35)14-23-27(25)34(26(32-33)16-19-6-3-2-4-7-19)18-24(28(23)36)29(37)31-17-20-9-11-22(30)12-10-20/h2-4,6-7,9-12,14-15,18,26,32,35H,5,8,13,16-17H2,1H3,(H,31,37)
InChIKeyUHUZMKZGLPRLND-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.21
Rot. Bonds8

About 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 10142601) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
PubChem CID10142601
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCN1NC(Cc2ccccc2)n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CCCO)cc1c32
InChIInChI=1S/C29H29ClN4O3/c1-33-25-15-21(8-5-13-35)14-23-27(25)34(26(32-33)16-19-6-3-2-4-7-19)18-24(28(23)36)29(37)31-17-20-9-11-22(30)12-10-20/h2-4,6-7,9-12,14-15,18,26,32,35H,5,8,13,16-17H2,1H3,(H,31,37)
InChIKeyUHUZMKZGLPRLND-UHFFFAOYSA-N
XLogP4.21
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-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

N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-2,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10159482
N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 158438277
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-4-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
CID 6482396
N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 10227934
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278415
N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5277731
N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-methyl-4-oxoquinoline-3-carboxamide;ethane
CID 142006209
N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 513066
N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 18753144
N-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-1-methyl-4-oxopyrido[3,4-c]pyridazine-3-carboxamide
CID 10134777
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498719
N-[(4-chlorophenyl)methyl]-2-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The IUPAC name of 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 10142601) is 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The canonical SMILES for 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is CN1NC(Cc2ccccc2)n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CCCO)cc1c32.
What is the InChIKey of 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The InChIKey is UHUZMKZGLPRLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-33-25-15-21(8-5-13-35)14-23-27(25)34(26(32-33)16-19-6-3-2-4-7-19)18-24(28(23)36)29(37)31-17-20-9-11-22(30)12-10-20/h2-4,6-7,9-12,14-15,18,26,32,35H,5,8,13,16-17H2,1H3,(H,31,37).
What are the key properties of 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-4-methyl-10-oxo-1,3,4-triazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 10142601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).