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

C28H28ClN5O — CID 174403499

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

3-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 174403499) has the molecular formula C28H28ClN5O and a molecular weight of 486.02 g/mol. Its IUPAC name is 3-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: 3-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 174403499
• Molecular Formula: C28H28ClN5O
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.20
• IUPAC Name: 3-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)c1ccncc1Cl
• InChI: InChI=1S/C28H28ClN5O/c29-25-17-30-15-12-24(25)28(35)33-16-20-8-10-21(11-9-20)18-34(19-23-6-3-13-31-23)26-7-1-4-22-5-2-14-32-27(22)26/h2-3,5,8-15,17,26H,1,4,6-7,16,18-19H2,(H,33,35)
• InChIKey: FSLXEIBATZRLGK-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

Frequently Asked Questions

What is the IUPAC name of 3-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 3-chloro-N-[[4-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 174403499) is 3-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 3-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 3-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)c1ccncc1Cl.

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

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

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

3-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 3-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 174403499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).