(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

C22H23NO3 — CID 124776266

IUPAC(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
SMILESCOc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C22H23NO3/c1-26-15-9-7-12(8-10-15)20-19-14-6-5-13(11-14)18(19)16-3-2-4-17(22(24)25)21(16)23-20/h2-4,7-10,13-14,18-20,23H,5-6,11H2,1H3,(H,24,25)/t13-,14-,18-,19-,20-/m0/s1
InChIKeyNXJJWEHKROFMQZ-BLMTYFJBSA-N
MW349.43 g/mol
LogP4.69
Rot. Bonds3

About (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

(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 (PubChem CID 124776266) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124776266
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(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
SMILESCOc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C22H23NO3/c1-26-15-9-7-12(8-10-15)20-19-14-6-5-13(11-14)18(19)16-3-2-4-17(22(24)25)21(16)23-20/h2-4,7-10,13-14,18-20,23H,5-6,11H2,1H3,(H,24,25)/t13-,14-,18-,19-,20-/m0/s1
InChIKeyNXJJWEHKROFMQZ-BLMTYFJBSA-N
XLogP4.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,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,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126007495
(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,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126007030
(1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124832724
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is NXJJWEHKROFMQZ-BLMTYFJBSA-N. The full InChI is InChI=1S/C22H23NO3/c1-26-15-9-7-12(8-10-15)20-19-14-6-5-13(11-14)18(19)16-3-2-4-17(22(24)25)21(16)23-20/h2-4,7-10,13-14,18-20,23H,5-6,11H2,1H3,(H,24,25)/t13-,14-,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 349.43 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124776266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).