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

C26H27N5O2 — CID 92867298

IUPAC(9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)NC)[C@@H](c1cccc(OC)c1)c1cccn1-2
InChIInChI=1S/C26H27N5O2/c1-4-22-21-17-30(26(32)27-2)24(18-10-8-13-20(16-18)33-3)23-14-9-15-29(23)25(21)31(28-22)19-11-6-5-7-12-19/h5-16,24H,4,17H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeyUWLUDKUUYSPDDQ-DEOSSOPVSA-N
MW441.54 g/mol
LogP4.48
Rot. Bonds4

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

(9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92867298) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (9S)-5-ethyl-9-(3-methoxyphenyl)-N-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 Name(9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID92867298
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name(9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)NC)[C@@H](c1cccc(OC)c1)c1cccn1-2
InChIInChI=1S/C26H27N5O2/c1-4-22-21-17-30(26(32)27-2)24(18-10-8-13-20(16-18)33-3)23-14-9-15-29(23)25(21)31(28-22)19-11-6-5-7-12-19/h5-16,24H,4,17H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeyUWLUDKUUYSPDDQ-DEOSSOPVSA-N
XLogP4.48
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-5-ethyl-9-(3-methoxyphenyl)-N-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

(9R)-5-ethyl-N,9-bis(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98330933
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
(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
5-ethyl-N-(3-methoxyphenyl)-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 46348303
(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
9-(3-ethoxyphenyl)-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 50798472
5-ethyl-9-(4-methoxyphenyl)-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348361
(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
5-ethyl-9-(3-fluorophenyl)-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 50797829
(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892352
(9R)-N-(4-ethoxyphenyl)-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 98224867
(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

Frequently Asked Questions

What is the IUPAC name of (9S)-5-ethyl-9-(3-methoxyphenyl)-N-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 (9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92867298) is (9S)-5-ethyl-9-(3-methoxyphenyl)-N-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 (9S)-5-ethyl-9-(3-methoxyphenyl)-N-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 (9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-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)NC)[C@@H](c1cccc(OC)c1)c1cccn1-2.
What is the InChIKey of (9S)-5-ethyl-9-(3-methoxyphenyl)-N-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 UWLUDKUUYSPDDQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-4-22-21-17-30(26(32)27-2)24(18-10-8-13-20(16-18)33-3)23-14-9-15-29(23)25(21)31(28-22)19-11-6-5-7-12-19/h5-16,24H,4,17H2,1-3H3,(H,27,32)/t24-/m0/s1.
What are the key properties of (9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
(9S)-5-ethyl-9-(3-methoxyphenyl)-N-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 441.54 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-ethyl-9-(3-methoxyphenyl)-N-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 92867298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).