[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane

C40H58N6O7 — CID 160616031

About [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane (PubChem CID 160616031) has the molecular formula C40H58N6O7 and a molecular weight of 734.94 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
• PubChem CID: 160616031
• Molecular Formula: C40H58N6O7
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.44
• IUPAC Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
• SMILES: C.COC(=O)CCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C39H54N6O7.CH4/c1-27-24-29(25-28(2)36(27)47)26-34(37(48)43-22-20-42(21-23-43)31-9-14-41(15-10-31)16-13-35(46)51-3)52-39(50)44-17-11-32(12-18-44)45-19-8-30-6-4-5-7-33(30)40-38(45)49;/h4-7,24-25,31-32,34,47H,8-23,26H2,1-3H3,(H,40,49);1H4/t34-;/m1./s1
• InChIKey: RGCHSKFKHIICIA-MDYNBEAQSA-N
• XLogP: 4.42
• TPSA: 135.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

The IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane (CID 160616031) is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane.

What is the SMILES notation for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

The canonical SMILES for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane is C.COC(=O)CCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

The InChIKey is RGCHSKFKHIICIA-MDYNBEAQSA-N. The full InChI is InChI=1S/C39H54N6O7.CH4/c1-27-24-29(25-28(2)36(27)47)26-34(37(48)43-22-20-42(21-23-43)31-9-14-41(15-10-31)16-13-35(46)51-3)52-39(50)44-17-11-32(12-18-44)45-19-8-30-6-4-5-7-33(30)40-38(45)49;/h4-7,24-25,31-32,34,47H,8-23,26H2,1-3H3,(H,40,49);1H4/t34-;/m1./s1.

What are the key properties of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane has a molecular weight of 734.94 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane is sourced from PubChem (CID 160616031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).