methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C35H36N2O6 — CID 66795292

About methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 66795292) has the molecular formula C35H36N2O6 and a molecular weight of 580.68 g/mol. Its IUPAC name is methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 66795292
• Molecular Formula: C35H36N2O6
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.26
• IUPAC Name: methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3
• InChI: InChI=1S/C35H36N2O6/c1-41-26-11-13-28-31(19-26)43-15-14-36-29-18-23(9-12-27(29)32(33(28)36)21-6-4-3-5-7-21)34(39)37-20-24-16-25(38)10-8-22(24)17-30(37)35(40)42-2/h8-13,16,18-19,21,30,38H,3-7,14-15,17,20H2,1-2H3/t30-/m0/s1
• InChIKey: VFQPFBQQYYPVJQ-PMERELPUSA-N
• XLogP: 6.20
• TPSA: 90.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 66795292) is methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3.

What is the InChIKey of methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is VFQPFBQQYYPVJQ-PMERELPUSA-N. The full InChI is InChI=1S/C35H36N2O6/c1-41-26-11-13-28-31(19-26)43-15-14-36-29-18-23(9-12-27(29)32(33(28)36)21-6-4-3-5-7-21)34(39)37-20-24-16-25(38)10-8-22(24)17-30(37)35(40)42-2/h8-13,16,18-19,21,30,38H,3-7,14-15,17,20H2,1-2H3/t30-/m0/s1.

What are the key properties of methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 66795292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).