tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C38H46N2O6 — CID 59133884

About tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 59133884) has the molecular formula C38H46N2O6 and a molecular weight of 626.79 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• PubChem CID: 59133884
• Molecular Formula: C38H46N2O6
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.34
• IUPAC Name: tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• SMILES: COc1ccc2c(c1)C=C(C(=O)CC(=O)N1C[C@@H](C)O[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C38H46N2O6/c1-23-20-39(21-24(2)45-23)34(42)19-33(41)28-16-27-17-29(44-6)13-15-30(27)36-35(25-10-8-7-9-11-25)31-14-12-26(18-32(31)40(36)22-28)37(43)46-38(3,4)5/h12-18,23-25H,7-11,19-22H2,1-6H3/t23-,24+
• InChIKey: NGZNYXKHKQOBGN-PSWAGMNNSA-N
• XLogP: 7.31
• TPSA: 87.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The IUPAC name of tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 59133884) is tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

What is the SMILES notation for tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The canonical SMILES for tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COc1ccc2c(c1)C=C(C(=O)CC(=O)N1C[C@@H](C)O[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The InChIKey is NGZNYXKHKQOBGN-PSWAGMNNSA-N. The full InChI is InChI=1S/C38H46N2O6/c1-23-20-39(21-24(2)45-23)34(42)19-33(41)28-16-27-17-29(44-6)13-15-30(27)36-35(25-10-8-7-9-11-25)31-14-12-26(18-32(31)40(36)22-28)37(43)46-38(3,4)5/h12-18,23-25H,7-11,19-22H2,1-6H3/t23-,24+.

What are the key properties of tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 626.79 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 59133884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).