13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde

C33H33N5O2 — CID 143427560

IUPAC13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
SMILESO=Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ncccn2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C33H33N5O2/c39-22-23-11-12-28-29(19-23)38-21-26(32(40)36-15-17-37(18-16-36)33-34-13-6-14-35-33)20-25-9-4-5-10-27(25)31(38)30(28)24-7-2-1-3-8-24/h4-6,9-14,19-20,22,24H,1-3,7-8,15-18,21H2
InChIKeyQVEQVNBNLGIYLS-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.70
Rot. Bonds4

About 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde

13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde (PubChem CID 143427560) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde.

Molecular Properties

Compound Name13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
PubChem CID143427560
Molecular FormulaC33H33N5O2
Molecular Weight531.66 g/mol
Exact Mass531.26
IUPAC Name13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
SMILESO=Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ncccn2)CC1)=Cc1ccccc1-3
InChIInChI=1S/C33H33N5O2/c39-22-23-11-12-28-29(19-23)38-21-26(32(40)36-15-17-37(18-16-36)33-34-13-6-14-35-33)20-25-9-4-5-10-27(25)31(38)30(28)24-7-2-1-3-8-24/h4-6,9-14,19-20,22,24H,1-3,7-8,15-18,21H2
InChIKeyQVEQVNBNLGIYLS-UHFFFAOYSA-N
XLogP5.70
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165
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
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
13-cyclohexyl-3-methoxy-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143186581
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-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371650
13-cyclohexyl-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-(4-morpholin-4-ylpiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 16667167
6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71206736
tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
CID 143186496
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-10-(morpholin-4-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;(2R,6S)-2,6-dimethylmorpholine;methane
CID 157449294
1-[13-cyclohexyl-5-methyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone
CID 143186633

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde?
The IUPAC name of 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde (CID 143427560) is 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde.
What is the SMILES notation for 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde?
The canonical SMILES for 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde is O=Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ncccn2)CC1)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde?
The InChIKey is QVEQVNBNLGIYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c39-22-23-11-12-28-29(19-23)38-21-26(32(40)36-15-17-37(18-16-36)33-34-13-6-14-35-33)20-25-9-4-5-10-27(25)31(38)30(28)24-7-2-1-3-8-24/h4-6,9-14,19-20,22,24H,1-3,7-8,15-18,21H2.
What are the key properties of 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde?
13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde has a molecular weight of 531.66 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde is sourced from PubChem (CID 143427560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).