4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile

C34H33Cl2N5O — CID 59727300

About 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile

4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile (PubChem CID 59727300) has the molecular formula C34H33Cl2N5O and a molecular weight of 598.58 g/mol. Its IUPAC name is 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
• PubChem CID: 59727300
• Molecular Formula: C34H33Cl2N5O
• Molecular Weight: 598.58 g/mol
• Exact Mass: 597.21
• IUPAC Name: 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
• SMILES: CN(Cc1ccc(Cl)c(Cl)c1)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc(C#N)cc3)ccc2n1
• InChI: InChI=1S/C34H33Cl2N5O/c1-39(21-24-8-12-30(35)31(36)17-24)33-19-29(34(42)41-16-4-5-27(41)22-40-14-2-3-15-40)28-18-26(11-13-32(28)38-33)25-9-6-23(20-37)7-10-25/h6-13,17-19,27H,2-5,14-16,21-22H2,1H3/t27-/m0/s1
• InChIKey: LKVCDYDIFPSQGC-MHZLTWQESA-N
• XLogP: 7.42
• TPSA: 63.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?

The IUPAC name of 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile (CID 59727300) is 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile.

What is the SMILES notation for 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?

The canonical SMILES for 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile is CN(Cc1ccc(Cl)c(Cl)c1)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc(C#N)cc3)ccc2n1.

What is the InChIKey of 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?

The InChIKey is LKVCDYDIFPSQGC-MHZLTWQESA-N. The full InChI is InChI=1S/C34H33Cl2N5O/c1-39(21-24-8-12-30(35)31(36)17-24)33-19-29(34(42)41-16-4-5-27(41)22-40-14-2-3-15-40)28-18-26(11-13-32(28)38-33)25-9-6-23(20-37)7-10-25/h6-13,17-19,27H,2-5,14-16,21-22H2,1H3/t27-/m0/s1.

What are the key properties of 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?

4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile has a molecular weight of 598.58 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3,4-dichlorophenyl)methyl-methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile is sourced from PubChem (CID 59727300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).