4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid

C23H23NO3 — CID 124828675

IUPAC4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C23H23NO3/c1-12(25)15-8-9-19-18(11-15)20-16-6-7-17(10-16)21(20)22(24-19)13-2-4-14(5-3-13)23(26)27/h2-5,8-9,11,16-17,20-22,24H,6-7,10H2,1H3,(H,26,27)/t16-,17-,20-,21+,22+/m0/s1
InChIKeyVINIGKDXHQXFGW-ZBWQPJPKSA-N
MW361.44 g/mol
LogP4.88
Rot. Bonds3

About 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid

4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid (PubChem CID 124828675) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
PubChem CID124828675
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C23H23NO3/c1-12(25)15-8-9-19-18(11-15)20-16-6-7-17(10-16)21(20)22(24-19)13-2-4-14(5-3-13)23(26)27/h2-5,8-9,11,16-17,20-22,24H,6-7,10H2,1H3,(H,26,27)/t16-,17-,20-,21+,22+/m0/s1
InChIKeyVINIGKDXHQXFGW-ZBWQPJPKSA-N
XLogP4.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid with MolForge

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Related Compounds

(1S,2R,10S,11S,12S)-10-(4-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124780917
(1S,2S,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124788638
4-[(1S,2R,10R,11R,12S)-5-ethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124835058
4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
CID 98044163
(1S,2R,10R,11R,12S)-10-(4-ethoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126000591
(1S,2R,10S,11S,12S)-N-tert-butyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 99719497
(1S,2R,10R,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776220
(1S,2R,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776218
methyl (1S,2R,10S,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124773025
N,N-dimethyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 5195207
(1S,2R,10S,11R,12S)-N-(4-acetamidophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126178460
(1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124771964

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
The IUPAC name of 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid (CID 124828675) is 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid is CC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2.
What is the InChIKey of 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
The InChIKey is VINIGKDXHQXFGW-ZBWQPJPKSA-N. The full InChI is InChI=1S/C23H23NO3/c1-12(25)15-8-9-19-18(11-15)20-16-6-7-17(10-16)21(20)22(24-19)13-2-4-14(5-3-13)23(26)27/h2-5,8-9,11,16-17,20-22,24H,6-7,10H2,1H3,(H,26,27)/t16-,17-,20-,21+,22+/m0/s1.
What are the key properties of 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid?
4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid has a molecular weight of 361.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid is sourced from PubChem (CID 124828675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).