13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C61H66N4O6 — CID 91597085

IUPAC13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCCCC1)=Cc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCCCC1)=Cc1ccccc1-3
InChIInChI=1S/C31H34N2O3.C30H32N2O3/c1-36-31(35)23-14-15-26-27(19-23)33-20-24(30(34)32-16-8-3-9-17-32)18-22-12-6-7-13-25(22)29(33)28(26)21-10-4-2-5-11-21;33-29(31-15-7-2-8-16-31)23-17-21-11-5-6-12-24(21)28-27(20-9-3-1-4-10-20)25-14-13-22(30(34)35)18-26(25)32(28)19-23/h6-7,12-15,18-19,21H,2-5,8-11,16-17,20H2,1H3;5-6,11-14,17-18,20H,1-4,7-10,15-16,19H2,(H,34,35)
InChIKeyMZJUCVBBTQTIMW-UHFFFAOYSA-N
MW951.22 g/mol
LogP13.02
Rot. Bonds6

About 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 91597085) has the molecular formula C61H66N4O6 and a molecular weight of 951.22 g/mol. Its IUPAC name is 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Name13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID91597085
Molecular FormulaC61H66N4O6
Molecular Weight951.22 g/mol
Exact Mass950.50
IUPAC Name13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCCCC1)=Cc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCCCC1)=Cc1ccccc1-3
InChIInChI=1S/C31H34N2O3.C30H32N2O3/c1-36-31(35)23-14-15-26-27(19-23)33-20-24(30(34)32-16-8-3-9-17-32)18-22-12-6-7-13-25(22)29(33)28(26)21-10-4-2-5-11-21;33-29(31-15-7-2-8-16-31)23-17-21-11-5-6-12-24(21)28-27(20-9-3-1-4-10-20)25-14-13-22(30(34)35)18-26(25)32(28)19-23/h6-7,12-15,18-19,21H,2-5,8-11,16-17,20H2,1H3;5-6,11-14,17-18,20H,1-4,7-10,15-16,19H2,(H,34,35)
InChIKeyMZJUCVBBTQTIMW-UHFFFAOYSA-N
XLogP13.02
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.22
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

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Related Compounds

3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480891
3-Cyclohexyl-1-{[methyl-(1-methyl-piperidin-3-ylmethyl)-carbamoyl]-methyl}-2-phenyl-1H-indole-6-carboxylic acid
CID 6480892
3-Cyclohexyl-1-(2-morpholino-2-oxo-ethyl)-2-(p-tolyl)indole-6-carboxylic acid
CID 5275452
3-Cyclohexyl-1-[(dimethylcarbamoylmethyl-methyl-carbamoyl)-methyl]-2-phenyl-1H-indole-6-carboxylic acid
CID 6480887
3-Cyclopentyl-1-[2-[methyl-[(1-methyl-3-piperidyl)methyl]amino]-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480916
2,3-Dicyclohexyl-1-[2-[4-(dimethylamino)-1-piperidyl]-2-oxo-ethyl]indole-6-carboxylic acid
CID 6480919
2-(Cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)-1-piperidyl]-2-oxo-ethyl]indole-6-carboxylic acid
CID 6480921
13-cyclohexyl-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11525675
15-cyclohexyl-6-[2-(dimethylamino)ethyl]-7-oxo-6,7,8,9-tetrahydro-5H-indolo[2,1-a][2,6]benzodiazonine-12-carboxylic acid
CID 11540112
(8S,10R)-19-cyclohexyl-10-(morpholine-4-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 16117253
(8R,10S)-19-cyclohexyl-10-(morpholine-4-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 16117254
(3aS,14bS)-10-Cyclohexyl-1-methyl-1,2,3,3a,4,14b-hexahydroindolo[2,1-a]pyrrolo[3,2-d][2]benzazepine-7-carboxylic acid
CID 44571503

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 91597085) is 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCCCC1)=Cc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCCCC1)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is MZJUCVBBTQTIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3.C30H32N2O3/c1-36-31(35)23-14-15-26-27(19-23)33-20-24(30(34)32-16-8-3-9-17-32)18-22-12-6-7-13-25(22)29(33)28(26)21-10-4-2-5-11-21;33-29(31-15-7-2-8-16-31)23-17-21-11-5-6-12-24(21)28-27(20-9-3-1-4-10-20)25-14-13-22(30(34)35)18-26(25)32(28)19-23/h6-7,12-15,18-19,21H,2-5,8-11,16-17,20H2,1H3;5-6,11-14,17-18,20H,1-4,7-10,15-16,19H2,(H,34,35).
What are the key properties of 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 951.22 g/mol, XLogP of 13.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methyl 13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 91597085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).