hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane

C44H65N5O7 — CID 159284536

About hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane

hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane (PubChem CID 159284536) has the molecular formula C44H65N5O7 and a molecular weight of 776.03 g/mol. Its IUPAC name is hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane.

Molecular Properties

• Compound Name: hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane
• PubChem CID: 159284536
• Molecular Formula: C44H65N5O7
• Molecular Weight: 776.03 g/mol
• Exact Mass: 775.49
• IUPAC Name: hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane
• SMILES: C.CCCCCCOC(=O)C1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C43H61N5O7.CH4/c1-4-5-6-9-26-54-41(51)34-12-19-45(20-13-34)35-15-21-46(22-16-35)40(50)38(29-32-27-30(2)39(49)31(3)28-32)55-43(53)47-23-17-36(18-24-47)48-25-14-33-10-7-8-11-37(33)44-42(48)52;/h7-8,10-11,27-28,34-36,38,49H,4-6,9,12-26,29H2,1-3H3,(H,44,52);1H4/t38-;/m1./s1
• InChIKey: KZINVPQRXRNKFS-XVYLPRMCSA-N
• XLogP: 7.07
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.03
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane (CID 159284536) is hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane.

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

The canonical SMILES for hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane is C.CCCCCCOC(=O)C1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

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

The InChIKey is KZINVPQRXRNKFS-XVYLPRMCSA-N. The full InChI is InChI=1S/C43H61N5O7.CH4/c1-4-5-6-9-26-54-41(51)34-12-19-45(20-13-34)35-15-21-46(22-16-35)40(50)38(29-32-27-30(2)39(49)31(3)28-32)55-43(53)47-23-17-36(18-24-47)48-25-14-33-10-7-8-11-37(33)44-42(48)52;/h7-8,10-11,27-28,34-36,38,49H,4-6,9,12-26,29H2,1-3H3,(H,44,52);1H4/t38-;/m1./s1.

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

hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane has a molecular weight of 776.03 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate;methane is sourced from PubChem (CID 159284536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).