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

C23H36N4O3 — CID 86939172

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea
SMILESCOCCCN1CCC(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H36N4O3/c1-30-17-5-13-26-14-10-21(11-15-26)25-23(29)24-12-4-8-22(28)27-16-9-19-6-2-3-7-20(19)18-27/h2-3,6-7,21H,4-5,8-18H2,1H3,(H2,24,25,29)
InChIKeySYLVMDUGHLEFJM-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.15
Rot. Bonds9

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea (PubChem CID 86939172) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea
PubChem CID86939172
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea
SMILESCOCCCN1CCC(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H36N4O3/c1-30-17-5-13-26-14-10-21(11-15-26)25-23(29)24-12-4-8-22(28)27-16-9-19-6-2-3-7-20(19)18-27/h2-3,6-7,21H,4-5,8-18H2,1H3,(H2,24,25,29)
InChIKeySYLVMDUGHLEFJM-UHFFFAOYSA-N
XLogP2.15
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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-(4-morpholin-4-ylbutyl)urea
CID 86939027
1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111826528
1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea
CID 97320446
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827235
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2-oxoacetamide
CID 108506402
1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111830546
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine
CID 111995191
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045275
1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
CID 16621685
N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide
CID 86831325

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea (CID 86939172) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea is COCCCN1CCC(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea?
The InChIKey is SYLVMDUGHLEFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-30-17-5-13-26-14-10-21(11-15-26)25-23(29)24-12-4-8-22(28)27-16-9-19-6-2-3-7-20(19)18-27/h2-3,6-7,21H,4-5,8-18H2,1H3,(H2,24,25,29).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea has a molecular weight of 416.57 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(3-methoxypropyl)piperidin-4-yl]urea is sourced from PubChem (CID 86939172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).