(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

C24H27NO2 — CID 124832971

IUPAC(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
SMILESCC(C)c1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C24H27NO2/c1-13(2)14-6-8-15(9-7-14)22-21-17-11-10-16(12-17)20(21)18-4-3-5-19(24(26)27)23(18)25-22/h3-9,13,16-17,20-22,25H,10-12H2,1-2H3,(H,26,27)/t16-,17-,20-,21-,22-/m0/s1
InChIKeyOFLWCQNVMZPNAV-NXQKYAITSA-N
MW361.49 g/mol
LogP5.80
Rot. Bonds3

About (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

(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 (PubChem CID 124832971) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124832971
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name(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
SMILESCC(C)c1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C24H27NO2/c1-13(2)14-6-8-15(9-7-14)22-21-17-11-10-16(12-17)20(21)18-4-3-5-19(24(26)27)23(18)25-22/h3-9,13,16-17,20-22,25H,10-12H2,1-2H3,(H,26,27)/t16-,17-,20-,21-,22-/m0/s1
InChIKeyOFLWCQNVMZPNAV-NXQKYAITSA-N
XLogP5.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccc([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-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is OFLWCQNVMZPNAV-NXQKYAITSA-N. The full InChI is InChI=1S/C24H27NO2/c1-13(2)14-6-8-15(9-7-14)22-21-17-11-10-16(12-17)20(21)18-4-3-5-19(24(26)27)23(18)25-22/h3-9,13,16-17,20-22,25H,10-12H2,1-2H3,(H,26,27)/t16-,17-,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 361.49 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124832971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).