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

C30H27ClN4O2 — CID 4187212

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

2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4187212) has the molecular formula C30H27ClN4O2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4187212
• Molecular Formula: C30H27ClN4O2
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.18
• IUPAC Name: 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)cc1COc1ccccc1Cl
• InChI: InChI=1S/C30H27ClN4O2/c1-18-13-19(2)22(14-20(18)17-37-27-11-4-3-8-24(27)31)28-23(15-32)30(33)35(21-7-6-12-34-16-21)25-9-5-10-26(36)29(25)28/h3-4,6-8,11-14,16,28H,5,9-10,17,33H2,1-2H3
• InChIKey: XPKUCSHDQPAQDD-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 92.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4187212) is 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)cc1COc1ccccc1Cl.

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

The InChIKey is XPKUCSHDQPAQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O2/c1-18-13-19(2)22(14-20(18)17-37-27-11-4-3-8-24(27)31)28-23(15-32)30(33)35(21-7-6-12-34-16-21)25-9-5-10-26(36)29(25)28/h3-4,6-8,11-14,16,28H,5,9-10,17,33H2,1-2H3.

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

2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 511.03 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4187212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).