(9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H28ClN5O2 — CID 98225494

IUPAC(9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cc(Cl)ccc1OC)[C@@H](c1ccccc1)c1cccn1-2
InChIInChI=1S/C31H28ClN5O2/c1-3-25-24-20-36(31(38)33-26-19-22(32)16-17-28(26)39-2)29(21-11-6-4-7-12-21)27-15-10-18-35(27)30(24)37(34-25)23-13-8-5-9-14-23/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m0/s1
InChIKeyDDXCJKBSOPBABH-LJAQVGFWSA-N
MW538.05 g/mol
LogP7.02
Rot. Bonds5

About (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

(9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 98225494) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID98225494
Molecular FormulaC31H28ClN5O2
Molecular Weight538.05 g/mol
Exact Mass537.19
IUPAC Name(9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cc(Cl)ccc1OC)[C@@H](c1ccccc1)c1cccn1-2
InChIInChI=1S/C31H28ClN5O2/c1-3-25-24-20-36(31(38)33-26-19-22(32)16-17-28(26)39-2)29(21-11-6-4-7-12-21)27-15-10-18-35(27)30(24)37(34-25)23-13-8-5-9-14-23/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m0/s1
InChIKeyDDXCJKBSOPBABH-LJAQVGFWSA-N
XLogP7.02
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(9R)-N-(2,5-dimethoxyphenyl)-5-ethyl-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 98224788
(9R)-N-(5-chloro-2-methoxyphenyl)-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 98224876
(9R)-N-(5-chloro-2-methylphenyl)-5-ethyl-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 98330897
(9S)-N-(4-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98330673
(9S)-N-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224803
(9S)-N-(2-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98330936
(9S)-N-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98330663
N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348676
N-(2,5-dimethylphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348198
N-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348389
N-(2,5-dimethoxyphenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348414
(9S)-N-(3,5-dimethylphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874121

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98225494) is (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-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 (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cc(Cl)ccc1OC)[C@@H](c1ccccc1)c1cccn1-2.
What is the InChIKey of (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is DDXCJKBSOPBABH-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c1-3-25-24-20-36(31(38)33-26-19-22(32)16-17-28(26)39-2)29(21-11-6-4-7-12-21)27-15-10-18-35(27)30(24)37(34-25)23-13-8-5-9-14-23/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m0/s1.
What are the key properties of (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
(9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-chloro-2-methoxyphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 98225494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).