(1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

C21H21NO2 — CID 7114562

IUPAC(1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@@H](c1ccccc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C21H21NO2/c23-21(24)16-8-4-7-15-17-13-9-10-14(11-13)18(17)19(22-20(15)16)12-5-2-1-3-6-12/h1-8,13-14,17-19,22H,9-11H2,(H,23,24)/t13-,14+,17-,18-,19-/m0/s1
InChIKeyPDTXZAZUEFJOMH-ACOUUOOQSA-N
MW319.40 g/mol
LogP4.68
Rot. Bonds2

About (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

(1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 7114562) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID7114562
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@@H](c1ccccc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C21H21NO2/c23-21(24)16-8-4-7-15-17-13-9-10-14(11-13)18(17)19(22-20(15)16)12-5-2-1-3-6-12/h1-8,13-14,17-19,22H,9-11H2,(H,23,24)/t13-,14+,17-,18-,19-/m0/s1
InChIKeyPDTXZAZUEFJOMH-ACOUUOOQSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid 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

(1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124832275
(1S,2R,10R,11S,12S)-10-(4-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124776266
(1S,2R,10R,11S,12S)-10-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124832971
(1S,2R,10S,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124780356
(1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 18555690
(1S,2S,10S,11S,12R)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 11906517
10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 21230073
(1S,2R,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124723378
(1S,2S,10R,11R,12R)-10-(3-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 11895070
(1S,2R,10R,11R,12S)-10-(4-ethoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126001502
(1S,2R,10S,11R,12S)-10-(2,6-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126000806
(1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126006218

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The IUPAC name of (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 7114562) is (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.
What is the SMILES notation for (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The canonical SMILES for (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is O=C(O)c1cccc2c1N[C@@H](c1ccccc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21.
What is the InChIKey of (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is PDTXZAZUEFJOMH-ACOUUOOQSA-N. The full InChI is InChI=1S/C21H21NO2/c23-21(24)16-8-4-7-15-17-13-9-10-14(11-13)18(17)19(22-20(15)16)12-5-2-1-3-6-12/h1-8,13-14,17-19,22H,9-11H2,(H,23,24)/t13-,14+,17-,18-,19-/m0/s1.
What are the key properties of (1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
(1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 4.68, 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,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 7114562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).