2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C31H35ClN4O2 — CID 46949711

About 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 46949711) has the molecular formula C31H35ClN4O2 and a molecular weight of 531.10 g/mol. Its IUPAC name is 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 46949711
• Molecular Formula: C31H35ClN4O2
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.24
• IUPAC Name: 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1CN1CCOCC1
• InChI: InChI=1S/C31H35ClN4O2/c1-19-13-20(2)24(14-21(19)18-35-9-11-38-12-10-35)28-25(17-33)30(34)36(23-7-5-22(32)6-8-23)26-15-31(3,4)16-27(37)29(26)28/h5-8,13-14,28H,9-12,15-16,18,34H2,1-4H3
• InChIKey: IHMWFSMZXBWBEW-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 82.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 46949711) is 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1CN1CCOCC1.

What is the InChIKey of 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is IHMWFSMZXBWBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O2/c1-19-13-20(2)24(14-21(19)18-35-9-11-38-12-10-35)28-25(17-33)30(34)36(23-7-5-22(32)6-8-23)26-15-31(3,4)16-27(37)29(26)28/h5-8,13-14,28H,9-12,15-16,18,34H2,1-4H3.

What are the key properties of 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 531.10 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-chlorophenyl)-4-[2,4-dimethyl-5-(morpholin-4-ylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 46949711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).