[1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C38H50N8O4 — CID 68609849

About [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68609849) has the molecular formula C38H50N8O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68609849
• Molecular Formula: C38H50N8O4
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.40
• IUPAC Name: [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-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(C4CC4)CC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C38H50N8O4/c1-26-22-27(23-29-25-39-41-35(26)29)24-34(36(47)44-13-9-31(10-14-44)43-20-18-42(19-21-43)30-6-7-30)50-38(49)45-15-11-32(12-16-45)46-17-8-28-4-2-3-5-33(28)40-37(46)48/h2-5,22-23,25,30-32,34H,6-21,24H2,1H3,(H,39,41)(H,40,48)
• InChIKey: VHYKKULXWXPQNA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68609849) is [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-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 [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-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(C4CC4)CC3)CC2)cc2cn[nH]c12.

What is the InChIKey of [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is VHYKKULXWXPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O4/c1-26-22-27(23-29-25-39-41-35(26)29)24-34(36(47)44-13-9-31(10-14-44)43-20-18-42(19-21-43)30-6-7-30)50-38(49)45-15-11-32(12-16-45)46-17-8-28-4-2-3-5-33(28)40-37(46)48/h2-5,22-23,25,30-32,34H,6-21,24H2,1H3,(H,39,41)(H,40,48).

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

[1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-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 682.87 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-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 68609849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).