N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide

C31H39N7O — CID 123509649

About N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide

N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide (PubChem CID 123509649) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
• PubChem CID: 123509649
• Molecular Formula: C31H39N7O
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.32
• IUPAC Name: N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
• SMILES: CC1N=C(C(=O)Nc2cncc(CN(C)C)c2)c2cc(-c3cncc(CN4CCN(C)CC4)c3)ccc2C1C
• InChI: InChI=1S/C31H39N7O/c1-21-22(2)34-30(31(39)35-27-13-24(16-33-18-27)19-36(3)4)29-14-25(6-7-28(21)29)26-12-23(15-32-17-26)20-38-10-8-37(5)9-11-38/h6-7,12-18,21-22H,8-11,19-20H2,1-5H3,(H,35,39)
• InChIKey: OXQXWBOBZKNVIF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 76.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide?

The IUPAC name of N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide (CID 123509649) is N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide.

What is the SMILES notation for N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide?

The canonical SMILES for N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide is CC1N=C(C(=O)Nc2cncc(CN(C)C)c2)c2cc(-c3cncc(CN4CCN(C)CC4)c3)ccc2C1C.

What is the InChIKey of N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide?

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

What are the key properties of N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide?

N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 525.70 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 123509649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).