7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine

C27H32ClN5 — CID 58476775

About 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine

7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine (PubChem CID 58476775) has the molecular formula C27H32ClN5 and a molecular weight of 462.04 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine
• PubChem CID: 58476775
• Molecular Formula: C27H32ClN5
• Molecular Weight: 462.04 g/mol
• Exact Mass: 461.23
• IUPAC Name: 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine
• SMILES: Clc1ccc2c(NCCN3CCC(N(CC4=CC=CC4)Cc4ccc[nH]4)CC3)ccnc2c1
• InChI: InChI=1S/C27H32ClN5/c28-22-7-8-25-26(9-13-30-27(25)18-22)31-14-17-32-15-10-24(11-16-32)33(19-21-4-1-2-5-21)20-23-6-3-12-29-23/h1-4,6-9,12-13,18,24,29H,5,10-11,14-17,19-20H2,(H,30,31)
• InChIKey: CIPPPCRSIVQQOK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 47.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.04
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine?

The IUPAC name of 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine (CID 58476775) is 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine.

What is the SMILES notation for 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine?

The canonical SMILES for 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine is Clc1ccc2c(NCCN3CCC(N(CC4=CC=CC4)Cc4ccc[nH]4)CC3)ccnc2c1.

What is the InChIKey of 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine?

The InChIKey is CIPPPCRSIVQQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5/c28-22-7-8-25-26(9-13-30-27(25)18-22)31-14-17-32-15-10-24(11-16-32)33(19-21-4-1-2-5-21)20-23-6-3-12-29-23/h1-4,6-9,12-13,18,24,29H,5,10-11,14-17,19-20H2,(H,30,31).

What are the key properties of 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine?

7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine has a molecular weight of 462.04 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 58476775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).