[3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C34H45N5O6 — CID 68675257

About [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68675257) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68675257
• Molecular Formula: C34H45N5O6
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.34
• IUPAC Name: [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCOCC3)CC2)ccc1O
• InChI: InChI=1S/C34H45N5O6/c1-24-22-25(6-7-30(24)40)23-31(32(41)37-18-16-36(17-19-37)27-11-20-44-21-12-27)45-34(43)38-13-9-28(10-14-38)39-15-8-26-4-2-3-5-29(26)35-33(39)42/h2-7,22,27-28,31,40H,8-21,23H2,1H3,(H,35,42)
• InChIKey: ZNOGTVAYDMFSSH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68675257) is [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-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 [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCOCC3)CC2)ccc1O.

What is the InChIKey of [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is ZNOGTVAYDMFSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-24-22-25(6-7-30(24)40)23-31(32(41)37-18-16-36(17-19-37)27-11-20-44-21-12-27)45-34(43)38-13-9-28(10-14-38)39-15-8-26-4-2-3-5-29(26)35-33(39)42/h2-7,22,27-28,31,40H,8-21,23H2,1H3,(H,35,42).

What are the key properties of [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-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 619.76 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-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 68675257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).