methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate

C33H40N2O4 — CID 58677123

IUPACmethyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C)(C(=O)N1C[C@@H](C)O[C@@H](C)C1)Cc1ccccc1-3
InChIInChI=1S/C33H40N2O4/c1-21-18-34(19-22(2)39-21)32(37)33(3)17-25-12-8-9-13-26(25)30-29(23-10-6-5-7-11-23)27-15-14-24(31(36)38-4)16-28(27)35(30)20-33/h8-9,12-16,21-23H,5-7,10-11,17-20H2,1-4H3/t21-,22+,33?
InChIKeyJMGWWCVVDCCKEZ-CPAXMTBRSA-N
MW528.69 g/mol
LogP6.34
Rot. Bonds3

About methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 58677123) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID58677123
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Namemethyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C)(C(=O)N1C[C@@H](C)O[C@@H](C)C1)Cc1ccccc1-3
InChIInChI=1S/C33H40N2O4/c1-21-18-34(19-22(2)39-21)32(37)33(3)17-25-12-8-9-13-26(25)30-29(23-10-6-5-7-11-23)27-15-14-24(31(36)38-4)16-28(27)35(30)20-33/h8-9,12-16,21-23H,5-7,10-11,17-20H2,1-4H3/t21-,22+,33?
InChIKeyJMGWWCVVDCCKEZ-CPAXMTBRSA-N
XLogP6.34
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

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Related Compounds

methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 86640311
methyl 13-cyclohexyl-6-nitroso-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 90977041
13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-6-fluoro-3-methoxy-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
CID 24769654
dimethyl (10R)-19-cyclohexyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-10,15-dicarboxylate
CID 102125984
methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58677114
methyl (10S)-19-cyclohexyl-10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 66674899
methyl 19-cyclohexyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699880
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate (CID 58677123) is methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C)(C(=O)N1C[C@@H](C)O[C@@H](C)C1)Cc1ccccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is JMGWWCVVDCCKEZ-CPAXMTBRSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-21-18-34(19-22(2)39-21)32(37)33(3)17-25-12-8-9-13-26(25)30-29(23-10-6-5-7-11-23)27-15-14-24(31(36)38-4)16-28(27)35(30)20-33/h8-9,12-16,21-23H,5-7,10-11,17-20H2,1-4H3/t21-,22+,33?.
What are the key properties of methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 528.69 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 58677123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).