N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

C35H44ClN5O2 — CID 11017461

About N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 11017461) has the molecular formula C35H44ClN5O2 and a molecular weight of 602.22 g/mol. Its IUPAC name is N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

• Compound Name: N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
• PubChem CID: 11017461
• Molecular Formula: C35H44ClN5O2
• Molecular Weight: 602.22 g/mol
• Exact Mass: 601.32
• IUPAC Name: N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
• SMILES: COc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H44ClN5O2/c1-42-31-10-5-28(6-11-31)26-41(27-29-7-12-32(43-2)13-8-29)20-4-19-40-23-21-39(22-24-40)18-3-16-37-34-15-17-38-35-25-30(36)9-14-33(34)35/h5-15,17,25H,3-4,16,18-24,26-27H2,1-2H3,(H,37,38)
• InChIKey: NUTZRFPWLBDYEB-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 53.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.22
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?

The IUPAC name of N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 11017461) is N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

What is the SMILES notation for N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?

The canonical SMILES for N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is COc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(OC)cc2)cc1.

What is the InChIKey of N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?

The InChIKey is NUTZRFPWLBDYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN5O2/c1-42-31-10-5-28(6-11-31)26-41(27-29-7-12-32(43-2)13-8-29)20-4-19-40-23-21-39(22-24-40)18-3-16-37-34-15-17-38-35-25-30(36)9-14-33(34)35/h5-15,17,25H,3-4,16,18-24,26-27H2,1-2H3,(H,37,38).

What are the key properties of N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?

N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 602.22 g/mol, XLogP of 6.42, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 11017461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).