4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid

C23H25NO2 — CID 124813228

IUPAC4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
SMILESCc1cc(C)c2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C23H25NO2/c1-12-9-13(2)21-18(10-12)19-16-7-8-17(11-16)20(19)22(24-21)14-3-5-15(6-4-14)23(25)26/h3-6,9-10,16-17,19-20,22,24H,7-8,11H2,1-2H3,(H,25,26)/t16-,17-,19-,20-,22+/m0/s1
InChIKeyIGJPANQVKYWNCK-JBISBCIJSA-N
MW347.46 g/mol
LogP5.30
Rot. Bonds2

About 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid

4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid (PubChem CID 124813228) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
PubChem CID124813228
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
SMILESCc1cc(C)c2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C23H25NO2/c1-12-9-13(2)21-18(10-12)19-16-7-8-17(11-16)20(19)22(24-21)14-3-5-15(6-4-14)23(25)26/h3-6,9-10,16-17,19-20,22,24H,7-8,11H2,1-2H3,(H,25,26)/t16-,17-,19-,20-,22+/m0/s1
InChIKeyIGJPANQVKYWNCK-JBISBCIJSA-N
XLogP5.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid with MolForge

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Related Compounds

4-[(1S,2R,10S,11R,12S)-5-chloro-7-methyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124799968
4-[(1S,2R,10S,11S,12S)-4,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
CID 124809991
4-[(1S,2R,10R,11R,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124780860
4-[(1S,2R,10R,11S,12S)-5,7-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124780859
4-[(1S,2S,10R,11R,12S)-7-fluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124780427
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
4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid
CID 124780715
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
methyl 4-[(1S,2S,10R,11R,12S)-7-methyl-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 124827975
4-[(1S,2S,10R,11R,12S)-7-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124780387
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,2R,10R,11S,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
CID 124780843

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
The IUPAC name of 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid (CID 124813228) is 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid is Cc1cc(C)c2c(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,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
The InChIKey is IGJPANQVKYWNCK-JBISBCIJSA-N. The full InChI is InChI=1S/C23H25NO2/c1-12-9-13(2)21-18(10-12)19-16-7-8-17(11-16)20(19)22(24-21)14-3-5-15(6-4-14)23(25)26/h3-6,9-10,16-17,19-20,22,24H,7-8,11H2,1-2H3,(H,25,26)/t16-,17-,19-,20-,22+/m0/s1.
What are the key properties of 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid has a molecular weight of 347.46 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid is sourced from PubChem (CID 124813228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).