[3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C34H43N7O4 — CID 68609261

About [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68609261) has the molecular formula C34H43N7O4 and a molecular weight of 613.76 g/mol. Its IUPAC name is [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68609261
• Molecular Formula: C34H43N7O4
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.34
• IUPAC Name: [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: O=C(OC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C34H43N7O4/c42-32(39-16-10-27(11-17-39)38-14-3-4-15-38)31(22-24-7-8-30-26(21-24)23-35-37-30)45-34(44)40-18-12-28(13-19-40)41-20-9-25-5-1-2-6-29(25)36-33(41)43/h1-2,5-8,21,23,27-28,31H,3-4,9-20,22H2,(H,35,37)(H,36,43)
• InChIKey: AVUMVJQMDDZUKD-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68609261) is [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is O=C(OC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is AVUMVJQMDDZUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O4/c42-32(39-16-10-27(11-17-39)38-14-3-4-15-38)31(22-24-7-8-30-26(21-24)23-35-37-30)45-34(44)40-18-12-28(13-19-40)41-20-9-25-5-1-2-6-29(25)36-33(41)43/h1-2,5-8,21,23,27-28,31H,3-4,9-20,22H2,(H,35,37)(H,36,43).

What are the key properties of [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 613.76 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68609261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).