1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid

C17H21NO2 — CID 12880818

IUPAC1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid
SMILESCN1C2CC3(C)c4ccccc4CC1C3CC2C(=O)O
InChIInChI=1S/C17H21NO2/c1-17-9-15-11(16(19)20)8-13(17)14(18(15)2)7-10-5-3-4-6-12(10)17/h3-6,11,13-15H,7-9H2,1-2H3,(H,19,20)
InChIKeyDTHIDUJLKDMICM-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.29
Rot. Bonds1

About 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid

1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid (PubChem CID 12880818) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid
PubChem CID12880818
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid
SMILESCN1C2CC3(C)c4ccccc4CC1C3CC2C(=O)O
InChIInChI=1S/C17H21NO2/c1-17-9-15-11(16(19)20)8-13(17)14(18(15)2)7-10-5-3-4-6-12(10)17/h3-6,11,13-15H,7-9H2,1-2H3,(H,19,20)
InChIKeyDTHIDUJLKDMICM-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid (CID 12880818) is 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid.
What is the SMILES notation for 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid is CN1C2CC3(C)c4ccccc4CC1C3CC2C(=O)O.
What is the InChIKey of 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
The InChIKey is DTHIDUJLKDMICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17-9-15-11(16(19)20)8-13(17)14(18(15)2)7-10-5-3-4-6-12(10)17/h3-6,11,13-15H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid?
1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylic acid is sourced from PubChem (CID 12880818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).