N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide

C33H44N8O3S — CID 172562800

About N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide

N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide (PubChem CID 172562800) has the molecular formula C33H44N8O3S and a molecular weight of 632.84 g/mol. Its IUPAC name is N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide
• PubChem CID: 172562800
• Molecular Formula: C33H44N8O3S
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.33
• IUPAC Name: N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide
• SMILES: Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4c([nH]c3=O)SCC4)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C33H44N8O3S/c1-21-16-22(17-25-20-35-38-29(21)25)18-28(32(43)40-13-11-39(12-14-40)26-2-7-34-8-3-26)36-33(44)41-9-4-23(5-10-41)27-19-24-6-15-45-31(24)37-30(27)42/h16-17,19-20,23,26,28,34H,2-15,18H2,1H3,(H,35,38)(H,36,44)(H,37,42)/t28-/m1/s1
• InChIKey: KVEPTNGTBWSVNL-MUUNZHRXSA-N
• XLogP: 2.60
• TPSA: 129.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide (CID 172562800) is N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide is Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4c([nH]c3=O)SCC4)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc2cn[nH]c12.

What is the InChIKey of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide?

The InChIKey is KVEPTNGTBWSVNL-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H44N8O3S/c1-21-16-22(17-25-20-35-38-29(21)25)18-28(32(43)40-13-11-39(12-14-40)26-2-7-34-8-3-26)36-33(44)41-9-4-23(5-10-41)27-19-24-6-15-45-31(24)37-30(27)42/h16-17,19-20,23,26,28,34H,2-15,18H2,1H3,(H,35,38)(H,36,44)(H,37,42)/t28-/m1/s1.

What are the key properties of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide?

N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide has a molecular weight of 632.84 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 172562800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).