8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one

C36H43N7O3 — CID 46945371

About 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one

8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one (PubChem CID 46945371) has the molecular formula C36H43N7O3 and a molecular weight of 621.79 g/mol. Its IUPAC name is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

Molecular Properties

• Compound Name: 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
• PubChem CID: 46945371
• Molecular Formula: C36H43N7O3
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.34
• IUPAC Name: 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
• SMILES: CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCNc6cc(C(C)(C)C)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C36H43N7O3/c1-36(2,3)25-9-11-28-30(20-25)37-13-14-43(34(28)45)32-8-6-7-27(29(32)23-44)24-19-31(35(46)41(5)22-24)39-33-12-10-26(21-38-33)42-17-15-40(4)16-18-42/h6-12,19-22,37,44H,13-18,23H2,1-5H3,(H,38,39)
• InChIKey: WQGGRJRKDXWLJW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 105.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?

The IUPAC name of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one (CID 46945371) is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

What is the SMILES notation for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?

The canonical SMILES for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one is CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCNc6cc(C(C)(C)C)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?

The InChIKey is WQGGRJRKDXWLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O3/c1-36(2,3)25-9-11-28-30(20-25)37-13-14-43(34(28)45)32-8-6-7-27(29(32)23-44)24-19-31(35(46)41(5)22-24)39-33-12-10-26(21-38-33)42-17-15-40(4)16-18-42/h6-12,19-22,37,44H,13-18,23H2,1-5H3,(H,38,39).

What are the key properties of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?

8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one has a molecular weight of 621.79 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 46945371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).