2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C32H31ClN4O2 — CID 4183912

About 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4183912) has the molecular formula C32H31ClN4O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4183912
• Molecular Formula: C32H31ClN4O2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.21
• IUPAC Name: 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C32H31ClN4O2/c1-19-12-21(18-39-28-10-6-5-9-25(28)33)20(2)23(13-19)29-24(16-34)31(35)37(22-8-7-11-36-17-22)26-14-32(3,4)15-27(38)30(26)29/h5-13,17,29H,14-15,18,35H2,1-4H3
• InChIKey: YLAHIVNEXBJYIT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 92.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4183912) is 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1.

What is the InChIKey of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is YLAHIVNEXBJYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O2/c1-19-12-21(18-39-28-10-6-5-9-25(28)33)20(2)23(13-19)29-24(16-34)31(35)37(22-8-7-11-36-17-22)26-14-32(3,4)15-27(38)30(26)29/h5-13,17,29H,14-15,18,35H2,1-4H3.

What are the key properties of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 539.08 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4183912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).