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

C22H25NO2 — CID 90148708

IUPAC3-[(1S,9R,13R)-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@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C22H25NO2/c1-14-7-8-15-13-19-20(16-5-4-6-17(12-16)21(24)25)22(2,18(15)11-14)9-10-23(19)3/h4-8,11-12,19-20H,9-10,13H2,1-3H3,(H,24,25)/t19-,20+,22-/m1/s1
InChIKeyBSGYQSUHFKNSDC-RZUBCFFCSA-N
MW335.45 g/mol
LogP3.99
Rot. Bonds2

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

3-[(1S,9R,13R)-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid (PubChem CID 90148708) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(1S,9R,13R)-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-[(1S,9R,13R)-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid
PubChem CID90148708
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-[(1S,9R,13R)-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@@H]1c1cccc(C(=O)O)c1
InChIInChI=1S/C22H25NO2/c1-14-7-8-15-13-19-20(16-5-4-6-17(12-16)21(24)25)22(2,18(15)11-14)9-10-23(19)3/h4-8,11-12,19-20H,9-10,13H2,1-3H3,(H,24,25)/t19-,20+,22-/m1/s1
InChIKeyBSGYQSUHFKNSDC-RZUBCFFCSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1S,9R,13R)-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-[(1S,9R,13R)-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-[(1S,9R,13R)-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid (CID 90148708) is 3-[(1S,9R,13R)-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-[(1S,9R,13R)-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-[(1S,9R,13R)-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@@H]1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1S,9R,13R)-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid?
The InChIKey is BSGYQSUHFKNSDC-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H25NO2/c1-14-7-8-15-13-19-20(16-5-4-6-17(12-16)21(24)25)22(2,18(15)11-14)9-10-23(19)3/h4-8,11-12,19-20H,9-10,13H2,1-3H3,(H,24,25)/t19-,20+,22-/m1/s1.
What are the key properties of 3-[(1S,9R,13R)-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid?
3-[(1S,9R,13R)-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 335.45 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9R,13R)-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 90148708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).