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

C28H27Cl2N5O — CID 10118821

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

3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 10118821) has the molecular formula C28H27Cl2N5O and a molecular weight of 520.46 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 10118821
• Molecular Formula: C28H27Cl2N5O
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.16
• IUPAC Name: 3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
• SMILES: O=C(NCc1cccc(CN(CC2=NC=CC2)C2CCCc3cccnc32)c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C28H27Cl2N5O/c29-23-15-31-16-24(30)26(23)28(36)34-14-19-5-1-6-20(13-19)17-35(18-22-9-4-11-32-22)25-10-2-7-21-8-3-12-33-27(21)25/h1,3-6,8,11-13,15-16,25H,2,7,9-10,14,17-18H2,(H,34,36)
• InChIKey: XTCAOUGMCAWWLP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 70.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 10118821) is 3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

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

The canonical SMILES for 3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1cccc(CN(CC2=NC=CC2)C2CCCc3cccnc32)c1)c1c(Cl)cncc1Cl.

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

The InChIKey is XTCAOUGMCAWWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O/c29-23-15-31-16-24(30)26(23)28(36)34-14-19-5-1-6-20(13-19)17-35(18-22-9-4-11-32-22)25-10-2-7-21-8-3-12-33-27(21)25/h1,3-6,8,11-13,15-16,25H,2,7,9-10,14,17-18H2,(H,34,36).

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

3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[3-[[3H-pyrrol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 10118821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).