[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H48N8O4 — CID 59258258

About [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258258) has the molecular formula C36H48N8O4 and a molecular weight of 656.83 g/mol. Its IUPAC name is [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-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: [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258258
• Molecular Formula: C36H48N8O4
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.38
• IUPAC Name: [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2ccnn12
• InChI: InChI=1S/C36H48N8O4/c1-26-23-27(24-31-7-13-37-44(26)31)25-33(34(45)41-21-19-40(20-22-41)29-9-14-39(2)15-10-29)48-36(47)42-16-11-30(12-17-42)43-18-8-28-5-3-4-6-32(28)38-35(43)46/h3-7,13,23-24,29-30,33H,8-12,14-22,25H2,1-2H3,(H,38,46)/t33-/m1/s1
• InChIKey: ASWVEMPFJOECBE-MGBGTMOVSA-N
• XLogP: 3.48
• TPSA: 105.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-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 [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258258) is [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-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 [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-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 [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2ccnn12.

What is the InChIKey of [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is ASWVEMPFJOECBE-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H48N8O4/c1-26-23-27(24-31-7-13-37-44(26)31)25-33(34(45)41-21-19-40(20-22-41)29-9-14-39(2)15-10-29)48-36(47)42-16-11-30(12-17-42)43-18-8-28-5-3-4-6-32(28)38-35(43)46/h3-7,13,23-24,29-30,33H,8-12,14-22,25H2,1-2H3,(H,38,46)/t33-/m1/s1.

What are the key properties of [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-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 656.83 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-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 59258258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).