N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide

C33H42N10O3 — CID 135445281

About N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide

N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide (PubChem CID 135445281) has the molecular formula C33H42N10O3 and a molecular weight of 626.77 g/mol. Its IUPAC name is N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide
• PubChem CID: 135445281
• Molecular Formula: C33H42N10O3
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.34
• IUPAC Name: N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide
• SMILES: O=C(NC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
• InChI: InChI=1S/C33H42N10O3/c44-31(41-14-8-26(9-15-41)40-18-12-34-13-19-40)29(21-23-6-7-28-25(20-23)22-35-38-28)36-32(45)42-16-10-27(11-17-42)43-33(46)37-30(39-43)24-4-2-1-3-5-24/h1-7,20,22,26-27,29,34H,8-19,21H2,(H,35,38)(H,36,45)(H,37,39,46)
• InChIKey: GDBPMSFWSBCXJW-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 147.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide (CID 135445281) is N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide is O=C(NC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1.

What is the InChIKey of N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide?

The InChIKey is GDBPMSFWSBCXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N10O3/c44-31(41-14-8-26(9-15-41)40-18-12-34-13-19-40)29(21-23-6-7-28-25(20-23)22-35-38-28)36-32(45)42-16-10-27(11-17-42)43-33(46)37-30(39-43)24-4-2-1-3-5-24/h1-7,20,22,26-27,29,34H,8-19,21H2,(H,35,38)(H,36,45)(H,37,39,46).

What are the key properties of N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide?

N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide has a molecular weight of 626.77 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 135445281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).