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

C32H33N5OS — CID 59727375

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

4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile (PubChem CID 59727375) has the molecular formula C32H33N5OS and a molecular weight of 535.72 g/mol. Its IUPAC name is 4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
• PubChem CID: 59727375
• Molecular Formula: C32H33N5OS
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.24
• IUPAC Name: 4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
• SMILES: Cc1ccsc1CNc1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc(C#N)cc3)ccc2n1
• InChI: InChI=1S/C32H33N5OS/c1-22-12-16-39-30(22)20-34-31-18-28(32(38)37-15-4-5-26(37)21-36-13-2-3-14-36)27-17-25(10-11-29(27)35-31)24-8-6-23(19-33)7-9-24/h6-12,16-18,26H,2-5,13-15,20-21H2,1H3,(H,34,35)/t26-/m0/s1
• InChIKey: JPKKWPNNYPTCDV-SANMLTNESA-N
• XLogP: 6.46
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile (CID 59727375) is 4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile.

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

The canonical SMILES for 4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile is Cc1ccsc1CNc1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc(C#N)cc3)ccc2n1.

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

The InChIKey is JPKKWPNNYPTCDV-SANMLTNESA-N. The full InChI is InChI=1S/C32H33N5OS/c1-22-12-16-39-30(22)20-34-31-18-28(32(38)37-15-4-5-26(37)21-36-13-2-3-14-36)27-17-25(10-11-29(27)35-31)24-8-6-23(19-33)7-9-24/h6-12,16-18,26H,2-5,13-15,20-21H2,1H3,(H,34,35)/t26-/m0/s1.

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

4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile has a molecular weight of 535.72 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-methylthiophen-2-yl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile is sourced from PubChem (CID 59727375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).