2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide

C32H38N2O3 — CID 123269658

IUPAC2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCCO)ccc2c1=CN(CC1CCC=C(C(=O)C3=CCC(C4CC4)C=C3)CCC1)C=C=2
InChIInChI=1S/C32H38N2O3/c1-22-29(32(37)33-17-19-35)15-14-26-16-18-34(21-30(22)26)20-23-4-2-6-27(7-3-5-23)31(36)28-12-10-25(11-13-28)24-8-9-24/h6,10,12-15,18,21,23-25,35H,2-5,7-9,11,17,19-20H2,1H3,(H,33,37)
InChIKeyOCCFYCCSBWUENE-UHFFFAOYSA-N
MW498.67 g/mol
LogP3.65
Rot. Bonds8

About 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide

2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide (PubChem CID 123269658) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide
PubChem CID123269658
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCCO)ccc2c1=CN(CC1CCC=C(C(=O)C3=CCC(C4CC4)C=C3)CCC1)C=C=2
InChIInChI=1S/C32H38N2O3/c1-22-29(32(37)33-17-19-35)15-14-26-16-18-34(21-30(22)26)20-23-4-2-6-27(7-3-5-23)31(36)28-12-10-25(11-13-28)24-8-9-24/h6,10,12-15,18,21,23-25,35H,2-5,7-9,11,17,19-20H2,1H3,(H,33,37)
InChIKeyOCCFYCCSBWUENE-UHFFFAOYSA-N
XLogP3.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide
CID 176531892
ethane;N-(2-hydroxyethyl)-2-methylbenzamide
CID 143093743
4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide
CID 123767473
N-(2-hydroxyethyl)cyclobutene-1-carboxamide
CID 24802880
2-hydroxy-N-(2-hydroxyethyl)-4-methyl-3-propan-2-ylbenzamide
CID 23618172
cyclopenten-1-yl-(2,3-dimethylphenyl)methanone
CID 62080312
cyclohexen-1-yl-(2-methylphenyl)methanone
CID 62078822
N-[2-(cyclopropylamino)ethyl]-2-methylbenzamide
CID 62663478
3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide
CID 81486868
2-cyclopentylsulfanyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 75446106
[(1E)-cycloocten-1-yl]-(2-methylphenyl)methanone
CID 106651753
2-methyl-3-(3-methylbutan-2-ylamino)-N-(2-piperidin-3-ylethyl)benzamide;dihydrochloride
CID 119557753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide?
The IUPAC name of 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide (CID 123269658) is 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide.
What is the SMILES notation for 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide?
The canonical SMILES for 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide is Cc1c(C(=O)NCCO)ccc2c1=CN(CC1CCC=C(C(=O)C3=CCC(C4CC4)C=C3)CCC1)C=C=2.
What is the InChIKey of 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide?
The InChIKey is OCCFYCCSBWUENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-22-29(32(37)33-17-19-35)15-14-26-16-18-34(21-30(22)26)20-23-4-2-6-27(7-3-5-23)31(36)28-12-10-25(11-13-28)24-8-9-24/h6,10,12-15,18,21,23-25,35H,2-5,7-9,11,17,19-20H2,1H3,(H,33,37).
What are the key properties of 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide?
2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-cyclopropylcyclohexa-1,5-diene-1-carbonyl)cyclooct-4-en-1-yl]methyl]-N-(2-hydroxyethyl)-8-methylisoquinoline-7-carboxamide is sourced from PubChem (CID 123269658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).