1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea

C19H31N3O2 — CID 66794822

IUPAC1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea
SMILESO=C(NCC(=O)N1CCC2CCCC=C2C1)NC1CCCCCC1
InChIInChI=1S/C19H31N3O2/c23-18(22-12-11-15-7-5-6-8-16(15)14-22)13-20-19(24)21-17-9-3-1-2-4-10-17/h8,15,17H,1-7,9-14H2,(H2,20,21,24)
InChIKeyLQPIOKMGKHTVBA-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.97
Rot. Bonds3

About 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea

1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea (PubChem CID 66794822) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea.

Molecular Properties

Compound Name1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea
PubChem CID66794822
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea
SMILESO=C(NCC(=O)N1CCC2CCCC=C2C1)NC1CCCCCC1
InChIInChI=1S/C19H31N3O2/c23-18(22-12-11-15-7-5-6-8-16(15)14-22)13-20-19(24)21-17-9-3-1-2-4-10-17/h8,15,17H,1-7,9-14H2,(H2,20,21,24)
InChIKeyLQPIOKMGKHTVBA-UHFFFAOYSA-N
XLogP2.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea 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

1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 66794354
N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123837159
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123235675
1-cyclobutyl-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 84515833
1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-cyclohexylurea
CID 119412871
1-[2-(cyclohexylcarbamoylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119354365
1-cyclohexyl-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 47277900
N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123678533
1-cyclohexyl-3-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]urea
CID 112991840
1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea
CID 94825981
1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride
CID 120659500
N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123970930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea?
The IUPAC name of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea (CID 66794822) is 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea.
What is the SMILES notation for 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea?
The canonical SMILES for 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea is O=C(NCC(=O)N1CCC2CCCC=C2C1)NC1CCCCCC1.
What is the InChIKey of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea?
The InChIKey is LQPIOKMGKHTVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c23-18(22-12-11-15-7-5-6-8-16(15)14-22)13-20-19(24)21-17-9-3-1-2-4-10-17/h8,15,17H,1-7,9-14H2,(H2,20,21,24).
What are the key properties of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea?
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea has a molecular weight of 333.48 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea is sourced from PubChem (CID 66794822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).