4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide

C24H36N4O3 — CID 86938834

IUPAC4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H36N4O3/c29-22(12-6-16-26-24(31)27-21-10-2-1-3-11-21)25-15-7-13-23(30)28-17-14-19-8-4-5-9-20(19)18-28/h4-5,8-9,21H,1-3,6-7,10-18H2,(H,25,29)(H2,26,27,31)
InChIKeyLOPLTSDKTOOSET-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.88
Rot. Bonds9

About 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide

4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide (PubChem CID 86938834) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
PubChem CID86938834
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H36N4O3/c29-22(12-6-16-26-24(31)27-21-10-2-1-3-11-21)25-15-7-13-23(30)28-17-14-19-8-4-5-9-20(19)18-28/h4-5,8-9,21H,1-3,6-7,10-18H2,(H,25,29)(H2,26,27,31)
InChIKeyLOPLTSDKTOOSET-UHFFFAOYSA-N
XLogP2.88
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide with MolForge

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 86939008
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea
CID 86939172
1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea
CID 97320446
N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide
CID 86831325
1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 30345483
1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
CID 16621685
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
3-(cyclohexylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157282
4-(cyclohexylcarbamoylamino)-N-[2-(2-fluorophenyl)ethyl]butanamide
CID 18152352
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8896823

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide (CID 86938834) is 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide is O=C(CCCNC(=O)NC1CCCCC1)NCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide?
The InChIKey is LOPLTSDKTOOSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c29-22(12-6-16-26-24(31)27-21-10-2-1-3-11-21)25-15-7-13-23(30)28-17-14-19-8-4-5-9-20(19)18-28/h4-5,8-9,21H,1-3,6-7,10-18H2,(H,25,29)(H2,26,27,31).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide?
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide has a molecular weight of 428.58 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide is sourced from PubChem (CID 86938834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).