4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile

C37H36ClN5O — CID 23437867

About 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile

4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile (PubChem CID 23437867) has the molecular formula C37H36ClN5O and a molecular weight of 602.18 g/mol. Its IUPAC name is 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
• PubChem CID: 23437867
• Molecular Formula: C37H36ClN5O
• Molecular Weight: 602.18 g/mol
• Exact Mass: 601.26
• IUPAC Name: 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2cc(-c3ccc(CN4CCC(N5CCCC5)CC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1
• InChI: InChI=1S/C37H36ClN5O/c38-35-21-32(9-7-30(35)19-27-13-18-44-25-27)41-37-31(22-39)23-40-36-20-29(8-10-34(36)37)28-5-3-26(4-6-28)24-42-16-11-33(12-17-42)43-14-1-2-15-43/h3-10,13,18,20-21,23,25,33H,1-2,11-12,14-17,19,24H2,(H,40,41)
• InChIKey: OIFFYDMOAYDHFB-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 68.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.18
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile (CID 23437867) is 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3ccc(CN4CCC(N5CCCC5)CC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1.

What is the InChIKey of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile?

The InChIKey is OIFFYDMOAYDHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN5O/c38-35-21-32(9-7-30(35)19-27-13-18-44-25-27)41-37-31(22-39)23-40-36-20-29(8-10-34(36)37)28-5-3-26(4-6-28)24-42-16-11-33(12-17-42)43-14-1-2-15-43/h3-10,13,18,20-21,23,25,33H,1-2,11-12,14-17,19,24H2,(H,40,41).

What are the key properties of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile?

4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile has a molecular weight of 602.18 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23437867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).