N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide

C32H39N7O — CID 144555379

About N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide

N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide (PubChem CID 144555379) has the molecular formula C32H39N7O and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
• PubChem CID: 144555379
• Molecular Formula: C32H39N7O
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.32
• IUPAC Name: N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)C3=NCCCc4ccc(-c5cncc(N6CCCCC6)c5)cc43)cn2)CC1
• InChI: InChI=1S/C32H39N7O/c1-37-14-16-38(17-15-37)23-28-10-9-27(21-35-28)36-32(40)31-30-19-25(8-7-24(30)6-5-11-34-31)26-18-29(22-33-20-26)39-12-3-2-4-13-39/h7-10,18-22H,2-6,11-17,23H2,1H3,(H,36,40)
• InChIKey: RSCOFPDYKQVUOO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 76.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The IUPAC name of N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide (CID 144555379) is N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

What is the SMILES notation for N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The canonical SMILES for N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide is CN1CCN(Cc2ccc(NC(=O)C3=NCCCc4ccc(-c5cncc(N6CCCCC6)c5)cc43)cn2)CC1.

What is the InChIKey of N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The InChIKey is RSCOFPDYKQVUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O/c1-37-14-16-38(17-15-37)23-28-10-9-27(21-35-28)36-32(40)31-30-19-25(8-7-24(30)6-5-11-34-31)26-18-29(22-33-20-26)39-12-3-2-4-13-39/h7-10,18-22H,2-6,11-17,23H2,1H3,(H,36,40).

What are the key properties of N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide is sourced from PubChem (CID 144555379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).