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

C23H22N2O3 — CID 124771964

IUPAC(1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESN#CCOc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C23H22N2O3/c24-9-10-28-17-6-3-13(4-7-17)22-21-15-2-1-14(11-15)20(21)18-12-16(23(26)27)5-8-19(18)25-22/h3-8,12,14-15,20-22,25H,1-2,10-11H2,(H,26,27)/t14-,15-,20-,21-,22-/m0/s1
InChIKeyJHWRVAHKERMXFW-OZTQZWFPSA-N
MW374.44 g/mol
LogP4.58
Rot. Bonds4

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

(1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (PubChem CID 124771964) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is (1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-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-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
PubChem CID124771964
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name(1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESN#CCOc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C23H22N2O3/c24-9-10-28-17-6-3-13(4-7-17)22-21-15-2-1-14(11-15)20(21)18-12-16(23(26)27)5-8-19(18)25-22/h3-8,12,14-15,20-22,25H,1-2,10-11H2,(H,26,27)/t14-,15-,20-,21-,22-/m0/s1
InChIKeyJHWRVAHKERMXFW-OZTQZWFPSA-N
XLogP4.58
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-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

(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,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
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
4-[(1S,2R,10R,11R,12S)-5-ethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124835058
(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
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-cyclopentyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124785322
(1S,2R,10S,11R,12S)-N-cyclopentyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124785320
10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 44754724
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-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-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (CID 124771964) is (1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-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-[4-(cyanomethoxy)phenyl]-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-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is N#CCOc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[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-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The InChIKey is JHWRVAHKERMXFW-OZTQZWFPSA-N. The full InChI is InChI=1S/C23H22N2O3/c24-9-10-28-17-6-3-13(4-7-17)22-21-15-2-1-14(11-15)20(21)18-12-16(23(26)27)5-8-19(18)25-22/h3-8,12,14-15,20-22,25H,1-2,10-11H2,(H,26,27)/t14-,15-,20-,21-,22-/m0/s1.
What are the key properties of (1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
(1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11S,12S)-10-[4-(cyanomethoxy)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is sourced from PubChem (CID 124771964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).