4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid

C18H18ClN3O3 — CID 86684392

IUPAC4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C(=O)O)C3=O
InChIInChI=1S/C18H18ClN3O3/c1-18(2)8-10-7-12-16(23)22(6-5-21(12)13(10)9-18)15-14(17(24)25)11(19)3-4-20-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,24,25)
InChIKeyVXVPSMGTSIKEBI-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.02
Rot. Bonds2

About 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid

4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid (PubChem CID 86684392) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid
PubChem CID86684392
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C(=O)O)C3=O
InChIInChI=1S/C18H18ClN3O3/c1-18(2)8-10-7-12-16(23)22(6-5-21(12)13(10)9-18)15-14(17(24)25)11(19)3-4-20-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,24,25)
InChIKeyVXVPSMGTSIKEBI-UHFFFAOYSA-N
XLogP3.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-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 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid?
The IUPAC name of 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid (CID 86684392) is 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid is CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C(=O)O)C3=O.
What is the InChIKey of 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid?
The InChIKey is VXVPSMGTSIKEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-18(2)8-10-7-12-16(23)22(6-5-21(12)13(10)9-18)15-14(17(24)25)11(19)3-4-20-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,24,25).
What are the key properties of 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid?
4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid has a molecular weight of 359.81 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 86684392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).