3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide

C31H37Cl2N7O — CID 142123923

About 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide

3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide (PubChem CID 142123923) has the molecular formula C31H37Cl2N7O and a molecular weight of 594.59 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide
• PubChem CID: 142123923
• Molecular Formula: C31H37Cl2N7O
• Molecular Weight: 594.59 g/mol
• Exact Mass: 593.24
• IUPAC Name: 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide
• SMILES: [H]/N=C/N(C)C(=C)CNCCN(Cc1cccc(CN(C)C(=O)c2c(Cl)cncc2Cl)c1)C1CCCc2cccnc21
• InChI: InChI=1S/C31H37Cl2N7O/c1-22(39(3)21-34)16-35-13-14-40(28-11-5-9-25-10-6-12-37-30(25)28)20-24-8-4-7-23(15-24)19-38(2)31(41)29-26(32)17-36-18-27(29)33/h4,6-8,10,12,15,17-18,21,28,34-35H,1,5,9,11,13-14,16,19-20H2,2-3H3/b34-21+
• InChIKey: DYSBRKFNYWJDTM-KEIPNQJHSA-N
• XLogP: 5.58
• TPSA: 88.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide?

The IUPAC name of 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide (CID 142123923) is 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide.

What is the SMILES notation for 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide?

The canonical SMILES for 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide is [H]/N=C/N(C)C(=C)CNCCN(Cc1cccc(CN(C)C(=O)c2c(Cl)cncc2Cl)c1)C1CCCc2cccnc21.

What is the InChIKey of 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide?

The InChIKey is DYSBRKFNYWJDTM-KEIPNQJHSA-N. The full InChI is InChI=1S/C31H37Cl2N7O/c1-22(39(3)21-34)16-35-13-14-40(28-11-5-9-25-10-6-12-37-30(25)28)20-24-8-4-7-23(15-24)19-38(2)31(41)29-26(32)17-36-18-27(29)33/h4,6-8,10,12,15,17-18,21,28,34-35H,1,5,9,11,13-14,16,19-20H2,2-3H3/b34-21+.

What are the key properties of 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide?

3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide has a molecular weight of 594.59 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[3-[[2-[2-[methanimidoyl(methyl)amino]prop-2-enylamino]ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 142123923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).