10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

C25H23NO2 — CID 44754724

IUPAC10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1cccc3ccccc13)N2
InChIInChI=1S/C25H23NO2/c27-25(28)17-10-11-21-20(13-17)22-15-8-9-16(12-15)23(22)24(26-21)19-7-3-5-14-4-1-2-6-18(14)19/h1-7,10-11,13,15-16,22-24,26H,8-9,12H2,(H,27,28)
InChIKeyPJSKYJZDYXRLSG-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.83
Rot. Bonds2

About 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (PubChem CID 44754724) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.

Molecular Properties

Compound Name10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
PubChem CID44754724
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1cccc3ccccc13)N2
InChIInChI=1S/C25H23NO2/c27-25(28)17-10-11-21-20(13-17)22-15-8-9-16(12-15)23(22)24(26-21)19-7-3-5-14-4-1-2-6-18(14)19/h1-7,10-11,13,15-16,22-24,26H,8-9,12H2,(H,27,28)
InChIKeyPJSKYJZDYXRLSG-UHFFFAOYSA-N
XLogP5.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(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,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,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-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776220
(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
(1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124772879
(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 11880039
(1R,2R,10S,11S,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 99736537
(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
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)-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 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The IUPAC name of 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (CID 44754724) is 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.
What is the SMILES notation for 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The canonical SMILES for 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1cccc3ccccc13)N2.
What is the InChIKey of 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The InChIKey is PJSKYJZDYXRLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25(28)17-10-11-21-20(13-17)22-15-8-9-16(12-15)23(22)24(26-21)19-7-3-5-14-4-1-2-6-18(14)19/h1-7,10-11,13,15-16,22-24,26H,8-9,12H2,(H,27,28).
What are the key properties of 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is sourced from PubChem (CID 44754724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).