(1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

C23H25NO2 — CID 126002378

IUPAC(1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESCc1ccc(C)c([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1
InChIInChI=1S/C23H25NO2/c1-12-3-4-13(2)17(9-12)22-21-15-6-5-14(10-15)20(21)18-11-16(23(25)26)7-8-19(18)24-22/h3-4,7-9,11,14-15,20-22,24H,5-6,10H2,1-2H3,(H,25,26)/t14-,15-,20-,21-,22-/m0/s1
InChIKeyNEXVUNQFCKUPPX-OZTQZWFPSA-N
MW347.46 g/mol
LogP5.30
Rot. Bonds2

About (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

(1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (PubChem CID 126002378) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
PubChem CID126002378
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESCc1ccc(C)c([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1
InChIInChI=1S/C23H25NO2/c1-12-3-4-13(2)17(9-12)22-21-15-6-5-14(10-15)20(21)18-11-16(23(25)26)7-8-19(18)24-22/h3-4,7-9,11,14-15,20-22,24H,5-6,10H2,1-2H3,(H,25,26)/t14-,15-,20-,21-,22-/m0/s1
InChIKeyNEXVUNQFCKUPPX-OZTQZWFPSA-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 (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid with MolForge

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Related Compounds

(1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 100805655
(1S,2R,10S,11R,12S)-10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124780677
10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 44754724
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
(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
(1S,2R,10S,11S,12S)-10-[2-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126008772
(1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 51460653
(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
(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,10R,11R,12S)-N-cyclopropyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786976

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The IUPAC name of (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (CID 126002378) is (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.
What is the SMILES notation for (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The canonical SMILES for (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is Cc1ccc(C)c([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1.
What is the InChIKey of (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The InChIKey is NEXVUNQFCKUPPX-OZTQZWFPSA-N. The full InChI is InChI=1S/C23H25NO2/c1-12-3-4-13(2)17(9-12)22-21-15-6-5-14(10-15)20(21)18-11-16(23(25)26)7-8-19(18)24-22/h3-4,7-9,11,14-15,20-22,24H,5-6,10H2,1-2H3,(H,25,26)/t14-,15-,20-,21-,22-/m0/s1.
What are the key properties of (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
(1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic 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 (1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is sourced from PubChem (CID 126002378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).