tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate

C41H56N8O6 — CID 68608407

About tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate

tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate (PubChem CID 68608407) has the molecular formula C41H56N8O6 and a molecular weight of 756.95 g/mol. Its IUPAC name is tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate
• PubChem CID: 68608407
• Molecular Formula: C41H56N8O6
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.43
• IUPAC Name: tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc2cnn(C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C41H56N8O6/c1-28-24-29(25-31-27-42-49(36(28)31)40(53)55-41(2,3)4)26-35(37(50)46-15-11-32(12-16-46)45-22-20-44(5)21-23-45)54-39(52)47-17-13-33(14-18-47)48-19-10-30-8-6-7-9-34(30)43-38(48)51/h6-9,24-25,27,32-33,35H,10-23,26H2,1-5H3,(H,43,51)/t35-/m1/s1
• InChIKey: LGOLIFUYMFSNMJ-PGUFJCEWSA-N
• XLogP: 4.97
• TPSA: 132.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate (CID 68608407) is tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc2cnn(C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate?

The InChIKey is LGOLIFUYMFSNMJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C41H56N8O6/c1-28-24-29(25-31-27-42-49(36(28)31)40(53)55-41(2,3)4)26-35(37(50)46-15-11-32(12-16-46)45-22-20-44(5)21-23-45)54-39(52)47-17-13-33(14-18-47)48-19-10-30-8-6-7-9-34(30)43-38(48)51/h6-9,24-25,27,32-33,35H,10-23,26H2,1-5H3,(H,43,51)/t35-/m1/s1.

What are the key properties of tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate?

tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate has a molecular weight of 756.95 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-methyl-5-[(2R)-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropyl]indazole-1-carboxylate is sourced from PubChem (CID 68608407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).