6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide

C31H39N7O — CID 123154269

About 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide

6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide (PubChem CID 123154269) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide
• PubChem CID: 123154269
• Molecular Formula: C31H39N7O
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.32
• IUPAC Name: 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide
• SMILES: CCC1=C(C(=O)Nc2cncc(CN3CCN(C)CC3)c2)c2cc(-c3cncc(CN(C)C)c3)ccc2NC1
• InChI: InChI=1S/C31H39N7O/c1-5-24-18-34-29-7-6-25(26-12-22(15-32-17-26)20-36(2)3)14-28(29)30(24)31(39)35-27-13-23(16-33-19-27)21-38-10-8-37(4)9-11-38/h6-7,12-17,19,34H,5,8-11,18,20-21H2,1-4H3,(H,35,39)
• InChIKey: ZSOJRODYBARGMJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide?

The IUPAC name of 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide (CID 123154269) is 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide.

What is the SMILES notation for 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide?

The canonical SMILES for 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide is CCC1=C(C(=O)Nc2cncc(CN3CCN(C)CC3)c2)c2cc(-c3cncc(CN(C)C)c3)ccc2NC1.

What is the InChIKey of 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide?

The InChIKey is ZSOJRODYBARGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O/c1-5-24-18-34-29-7-6-25(26-12-22(15-32-17-26)20-36(2)3)14-28(29)30(24)31(39)35-27-13-23(16-33-19-27)21-38-10-8-37(4)9-11-38/h6-7,12-17,19,34H,5,8-11,18,20-21H2,1-4H3,(H,35,39).

What are the key properties of 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide?

6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide has a molecular weight of 525.70 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-ethyl-N-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide is sourced from PubChem (CID 123154269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).