N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C36H49N9O3 — CID 91230521

About N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 91230521) has the molecular formula C36H49N9O3 and a molecular weight of 655.85 g/mol. Its IUPAC name is N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 91230521
• Molecular Formula: C36H49N9O3
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.40
• IUPAC Name: N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: Cc1cc(C(C)C(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C36H49N9O3/c1-24-21-27(22-28-23-38-41-32(24)28)25(2)33(34(46)43-19-17-42(18-20-43)29-7-12-37-13-8-29)40-35(47)44-14-10-30(11-15-44)45-16-9-26-5-3-4-6-31(26)39-36(45)48/h3-6,21-23,25,29-30,33,37H,7-20H2,1-2H3,(H,38,41)(H,39,48)(H,40,47)
• InChIKey: UNMZHWJZIBQBMS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 128.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 91230521) is N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is Cc1cc(C(C)C(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc2cn[nH]c12.

What is the InChIKey of N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is UNMZHWJZIBQBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N9O3/c1-24-21-27(22-28-23-38-41-32(24)28)25(2)33(34(46)43-19-17-42(18-20-43)29-7-12-37-13-8-29)40-35(47)44-14-10-30(11-15-44)45-16-9-26-5-3-4-6-31(26)39-36(45)48/h3-6,21-23,25,29-30,33,37H,7-20H2,1-2H3,(H,38,41)(H,39,48)(H,40,47).

What are the key properties of N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 655.85 g/mol, XLogP of 3.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 91230521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).