3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid

C22H25NO3 — CID 90148706

IUPAC3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid
SMILESCc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H](C2)[C@]1(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H25NO3/c1-14-7-8-15-13-19-22(26,17-6-4-5-16(12-17)20(24)25)21(2,18(15)11-14)9-10-23(19)3/h4-8,11-12,19,26H,9-10,13H2,1-3H3,(H,24,25)/t19-,21-,22-/m1/s1
InChIKeyNAHGURAJRBVFFP-CEMLEFRQSA-N
MW351.45 g/mol
LogP3.10
Rot. Bonds2

About 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid

3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid (PubChem CID 90148706) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid.

Molecular Properties

Compound Name3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid
PubChem CID90148706
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid
SMILESCc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H](C2)[C@]1(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H25NO3/c1-14-7-8-15-13-19-22(26,17-6-4-5-16(12-17)20(24)25)21(2,18(15)11-14)9-10-23(19)3/h4-8,11-12,19,26H,9-10,13H2,1-3H3,(H,24,25)/t19-,21-,22-/m1/s1
InChIKeyNAHGURAJRBVFFP-CEMLEFRQSA-N
XLogP3.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid?
The IUPAC name of 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid (CID 90148706) is 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid.
What is the SMILES notation for 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid?
The canonical SMILES for 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid is Cc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H](C2)[C@]1(O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid?
The InChIKey is NAHGURAJRBVFFP-CEMLEFRQSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14-7-8-15-13-19-22(26,17-6-4-5-16(12-17)20(24)25)21(2,18(15)11-14)9-10-23(19)3/h4-8,11-12,19,26H,9-10,13H2,1-3H3,(H,24,25)/t19-,21-,22-/m1/s1.
What are the key properties of 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid?
3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid has a molecular weight of 351.45 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,9R,13S)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid is sourced from PubChem (CID 90148706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).