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

C23H25NO2 — CID 124835058

IUPAC4-[(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
SMILESCCc1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C23H25NO2/c1-2-13-3-10-19-18(11-13)20-16-8-9-17(12-16)21(20)22(24-19)14-4-6-15(7-5-14)23(25)26/h3-7,10-11,16-17,20-22,24H,2,8-9,12H2,1H3,(H,25,26)/t16-,17-,20-,21+,22-/m0/s1
InChIKeyGSHYKUCPTGRELW-BVKOHWRASA-N
MW347.46 g/mol
LogP5.24
Rot. Bonds3

About 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

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 (PubChem CID 124835058) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID124835058
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name4-[(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
SMILESCCc1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C23H25NO2/c1-2-13-3-10-19-18(11-13)20-16-8-9-17(12-16)21(20)22(24-19)14-4-6-15(7-5-14)23(25)26/h3-7,10-11,16-17,20-22,24H,2,8-9,12H2,1H3,(H,25,26)/t16-,17-,20-,21+,22-/m0/s1
InChIKeyGSHYKUCPTGRELW-BVKOHWRASA-N
XLogP5.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2.
What is the InChIKey of 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?
The InChIKey is GSHYKUCPTGRELW-BVKOHWRASA-N. The full InChI is InChI=1S/C23H25NO2/c1-2-13-3-10-19-18(11-13)20-16-8-9-17(12-16)21(20)22(24-19)14-4-6-15(7-5-14)23(25)26/h3-7,10-11,16-17,20-22,24H,2,8-9,12H2,1H3,(H,25,26)/t16-,17-,20-,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 347.46 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124835058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).