[3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C34H48N8O4 — CID 67301398

About [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67301398) has the molecular formula C34H48N8O4 and a molecular weight of 632.81 g/mol. Its IUPAC name is [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67301398
• Molecular Formula: C34H48N8O4
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.38
• IUPAC Name: [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cnc1N
• InChI: InChI=1S/C34H48N8O4/c1-24-21-25(23-36-31(24)35)22-30(32(43)40-12-8-27(9-13-40)39-19-17-38(2)18-20-39)46-34(45)41-14-10-28(11-15-41)42-16-7-26-5-3-4-6-29(26)37-33(42)44/h3-6,21,23,27-28,30H,7-20,22H2,1-2H3,(H2,35,36)(H,37,44)
• InChIKey: FQIVLQPMIICIGC-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67301398) is [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cnc1N.

What is the InChIKey of [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is FQIVLQPMIICIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O4/c1-24-21-25(23-36-31(24)35)22-30(32(43)40-12-8-27(9-13-40)39-19-17-38(2)18-20-39)46-34(45)41-14-10-28(11-15-41)42-16-7-26-5-3-4-6-29(26)37-33(42)44/h3-6,21,23,27-28,30H,7-20,22H2,1-2H3,(H2,35,36)(H,37,44).

What are the key properties of [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 632.81 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(6-amino-5-methyl-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67301398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).