[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C32H42N8O4 — CID 59258334

About [(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258334) has the molecular formula C32H42N8O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is [(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-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-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258334
• Molecular Formula: C32H42N8O4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.33
• IUPAC Name: [(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-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)N2CCC(N(C)C)CC2)cc2n[nH]nc12
• InChI: InChI=1S/C32H42N8O4/c1-21-18-22(19-27-29(21)35-36-34-27)20-28(30(41)38-13-9-24(10-14-38)37(2)3)44-32(43)39-15-11-25(12-16-39)40-17-8-23-6-4-5-7-26(23)33-31(40)42/h4-7,18-19,24-25,28H,8-17,20H2,1-3H3,(H,33,42)(H,34,35,36)/t28-/m1/s1
• InChIKey: DWOGMEOTSGKKKY-MUUNZHRXSA-N
• XLogP: 3.42
• TPSA: 127.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-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-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258334) is [(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-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-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-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-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-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)N2CCC(N(C)C)CC2)cc2n[nH]nc12.

What is the InChIKey of [(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is DWOGMEOTSGKKKY-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H42N8O4/c1-21-18-22(19-27-29(21)35-36-34-27)20-28(30(41)38-13-9-24(10-14-38)37(2)3)44-32(43)39-15-11-25(12-16-39)40-17-8-23-6-4-5-7-26(23)33-31(40)42/h4-7,18-19,24-25,28H,8-17,20H2,1-3H3,(H,33,42)(H,34,35,36)/t28-/m1/s1.

What are the key properties of [(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-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 602.74 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-(7-methyl-2H-benzotriazol-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 59258334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).