methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C36H37N3O3 — CID 58765165

IUPACmethyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ccccc2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C36H37N3O3/c1-42-36(41)27-16-17-31-32(23-27)39-24-28(35(40)38-20-18-37(19-21-38)29-13-6-3-7-14-29)22-26-12-8-9-15-30(26)34(39)33(31)25-10-4-2-5-11-25/h3,6-9,12-17,22-23,25H,2,4-5,10-11,18-21,24H2,1H3
InChIKeyIWIBYBKKIZVREN-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.89
Rot. Bonds4

About methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 58765165) has the molecular formula C36H37N3O3 and a molecular weight of 559.71 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID58765165
Molecular FormulaC36H37N3O3
Molecular Weight559.71 g/mol
Exact Mass559.28
IUPAC Namemethyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ccccc2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C36H37N3O3/c1-42-36(41)27-16-17-31-32(23-27)39-24-28(35(40)38-20-18-37(19-21-38)29-13-6-3-7-14-29)22-26-12-8-9-15-30(26)34(39)33(31)25-10-4-2-5-11-25/h3,6-9,12-17,22-23,25H,2,4-5,10-11,18-21,24H2,1H3
InChIKeyIWIBYBKKIZVREN-UHFFFAOYSA-N
XLogP6.89
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

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Related Compounds

methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427262
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143427560
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371650
6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427496
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
methyl 13-cyclohexyl-3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 16667262
methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58677114
13-cyclohexyl-N-hydroxy-6-(3-oxopiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371649
13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143427399
dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59682114
13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 58940680

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 58765165) is methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ccccc2)CC1)=Cc1ccccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is IWIBYBKKIZVREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O3/c1-42-36(41)27-16-17-31-32(23-27)39-24-28(35(40)38-20-18-37(19-21-38)29-13-6-3-7-14-29)22-26-12-8-9-15-30(26)34(39)33(31)25-10-4-2-5-11-25/h3,6-9,12-17,22-23,25H,2,4-5,10-11,18-21,24H2,1H3.
What are the key properties of methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 58765165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).