methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate

C32H38N2O3 — CID 58765183

IUPACmethyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N(C)C(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCCc2ccccc2-4)CCCC1
InChIInChI=1S/C32H38N2O3/c1-33(32(31(36)37-2)18-8-9-19-32)30(35)24-16-17-26-27(21-24)34-20-10-14-22-11-6-7-15-25(22)29(34)28(26)23-12-4-3-5-13-23/h6-7,11,15-17,21,23H,3-5,8-10,12-14,18-20H2,1-2H3
InChIKeyCVVXURVEKITREP-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.86
Rot. Bonds4

About methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate

methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate (PubChem CID 58765183) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate
PubChem CID58765183
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Namemethyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N(C)C(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCCc2ccccc2-4)CCCC1
InChIInChI=1S/C32H38N2O3/c1-33(32(31(36)37-2)18-8-9-19-32)30(35)24-16-17-26-27(21-24)34-20-10-14-22-11-6-7-15-25(22)29(34)28(26)23-12-4-3-5-13-23/h6-7,11,15-17,21,23H,3-5,8-10,12-14,18-20H2,1-2H3
InChIKeyCVVXURVEKITREP-UHFFFAOYSA-N
XLogP6.86
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

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 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
N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane
CID 143186567
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 86640311
methyl 19-cyclohexyl-9-oxo-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699073
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
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 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 143523326
methyl 13-cyclohexyl-6-nitroso-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 90977041

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate (CID 58765183) is methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate is COC(=O)C1(N(C)C(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCCc2ccccc2-4)CCCC1.
What is the InChIKey of methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate?
The InChIKey is CVVXURVEKITREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-33(32(31(36)37-2)18-8-9-19-32)30(35)24-16-17-26-27(21-24)34-20-10-14-22-11-6-7-15-25(22)29(34)28(26)23-12-4-3-5-13-23/h6-7,11,15-17,21,23H,3-5,8-10,12-14,18-20H2,1-2H3.
What are the key properties of methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate?
methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate has a molecular weight of 498.67 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 58765183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).