(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

C23H25NO3 — CID 126001502

IUPAC(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
SMILESCCOc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C23H25NO3/c1-2-27-16-10-8-13(9-11-16)21-20-15-7-6-14(12-15)19(20)17-4-3-5-18(23(25)26)22(17)24-21/h3-5,8-11,14-15,19-21,24H,2,6-7,12H2,1H3,(H,25,26)/t14-,15-,19-,20+,21-/m0/s1
InChIKeyHLJRZHDJKPBDBM-CJBVTVNNSA-N
MW363.46 g/mol
LogP5.08
Rot. Bonds4

About (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

(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 (PubChem CID 126001502) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126001502
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(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
SMILESCCOc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C23H25NO3/c1-2-27-16-10-8-13(9-11-16)21-20-15-7-6-14(12-15)19(20)17-4-3-5-18(23(25)26)22(17)24-21/h3-5,8-11,14-15,19-21,24H,2,6-7,12H2,1H3,(H,25,26)/t14-,15-,19-,20+,21-/m0/s1
InChIKeyHLJRZHDJKPBDBM-CJBVTVNNSA-N
XLogP5.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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,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,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,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-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,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,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,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,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
(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
10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 21230073

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc([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,11R,12S)-10-(4-ethoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is HLJRZHDJKPBDBM-CJBVTVNNSA-N. The full InChI is InChI=1S/C23H25NO3/c1-2-27-16-10-8-13(9-11-16)21-20-15-7-6-14(12-15)19(20)17-4-3-5-18(23(25)26)22(17)24-21/h3-5,8-11,14-15,19-21,24H,2,6-7,12H2,1H3,(H,25,26)/t14-,15-,19-,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.46 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126001502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).