1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea

C23H34N4O3 — CID 86939008

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H34N4O3/c1-17(2)22(29)26-14-10-20(11-15-26)25-23(30)24-12-5-8-21(28)27-13-9-18-6-3-4-7-19(18)16-27/h3-4,6-7,17,20H,5,8-16H2,1-2H3,(H2,24,25,30)
InChIKeyMPPPHOQZLGKAPV-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.30
Rot. Bonds6

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea (PubChem CID 86939008) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
PubChem CID86939008
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H34N4O3/c1-17(2)22(29)26-14-10-20(11-15-26)25-23(30)24-12-5-8-21(28)27-13-9-18-6-3-4-7-19(18)16-27/h3-4,6-7,17,20H,5,8-16H2,1-2H3,(H2,24,25,30)
InChIKeyMPPPHOQZLGKAPV-UHFFFAOYSA-N
XLogP2.30
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea 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

4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
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
1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111826528
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-(4-morpholin-4-ylbutyl)urea
CID 86939027
N-[4-(4-benzamidopiperidin-1-yl)-4-oxobutyl]benzamide
CID 34423868
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 86938995
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxo-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)pentanamide
CID 110280517
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea (CID 86939008) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea is CC(C)C(=O)N1CCC(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The InChIKey is MPPPHOQZLGKAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-17(2)22(29)26-14-10-20(11-15-26)25-23(30)24-12-5-8-21(28)27-13-9-18-6-3-4-7-19(18)16-27/h3-4,6-7,17,20H,5,8-16H2,1-2H3,(H2,24,25,30).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea has a molecular weight of 414.55 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 86939008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).