methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate

C34H44N2O5 — CID 67344298

About methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 67344298) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
• PubChem CID: 67344298
• Molecular Formula: C34H44N2O5
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.33
• IUPAC Name: methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(CCN(C)C(=O)OC(C)(C)C)Cc1cc(OC)ccc1-3
• InChI: InChI=1S/C34H44N2O5/c1-34(2,3)41-33(38)35(4)17-16-22-18-25-19-26(39-5)13-15-27(25)31-30(23-10-8-7-9-11-23)28-14-12-24(32(37)40-6)20-29(28)36(31)21-22/h12-15,19-20,22-23H,7-11,16-18,21H2,1-6H3
• InChIKey: SHQHCFOHPQNTPJ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The IUPAC name of methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 67344298) is methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate.

What is the SMILES notation for methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The canonical SMILES for methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(CCN(C)C(=O)OC(C)(C)C)Cc1cc(OC)ccc1-3.

What is the InChIKey of methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The InChIKey is SHQHCFOHPQNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-34(2,3)41-33(38)35(4)17-16-22-18-25-19-26(39-5)13-15-27(25)31-30(23-10-8-7-9-11-23)28-14-12-24(32(37)40-6)20-29(28)36(31)21-22/h12-15,19-20,22-23H,7-11,16-18,21H2,1-6H3.

What are the key properties of methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate?

methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 560.74 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 67344298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).