2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

C28H28ClN5O — CID 174403500

About 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 174403500) has the molecular formula C28H28ClN5O and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 174403500
• Molecular Formula: C28H28ClN5O
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.20
• IUPAC Name: 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: O=C(NCc1ccc(CN(CC2=NC=CC2)C2CCCc3cccnc32)cc1)c1ccnc(Cl)c1
• InChI: InChI=1S/C28H28ClN5O/c29-26-16-23(12-15-31-26)28(35)33-17-20-8-10-21(11-9-20)18-34(19-24-6-3-13-30-24)25-7-1-4-22-5-2-14-32-27(22)25/h2-3,5,8-16,25H,1,4,6-7,17-19H2,(H,33,35)
• InChIKey: GOFCMPOQFMXDKZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 70.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 174403500) is 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1ccc(CN(CC2=NC=CC2)C2CCCc3cccnc32)cc1)c1ccnc(Cl)c1.

What is the InChIKey of 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is GOFCMPOQFMXDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O/c29-26-16-23(12-15-31-26)28(35)33-17-20-8-10-21(11-9-20)18-34(19-24-6-3-13-30-24)25-7-1-4-22-5-2-14-32-27(22)25/h2-3,5,8-16,25H,1,4,6-7,17-19H2,(H,33,35).

What are the key properties of 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?

2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 174403500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).