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

C15H25N3O2 — CID 66794354

IUPAC1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C15H25N3O2/c1-11(2)17-15(20)16-9-14(19)18-8-7-12-5-3-4-6-13(12)10-18/h6,11-12H,3-5,7-10H2,1-2H3,(H2,16,17,20)
InChIKeyDFJFPMJYTNEQMT-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.65
Rot. Bonds3

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

1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea (PubChem CID 66794354) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea
PubChem CID66794354
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C15H25N3O2/c1-11(2)17-15(20)16-9-14(19)18-8-7-12-5-3-4-6-13(12)10-18/h6,11-12H,3-5,7-10H2,1-2H3,(H2,16,17,20)
InChIKeyDFJFPMJYTNEQMT-UHFFFAOYSA-N
XLogP1.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.65
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-propan-2-ylurea 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-cycloheptylurea
CID 66794822
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone
CID 66795103
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66794632
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
CID 66794660
N-[3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123719557
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 66794856
N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123678533
N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123970930
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone
CID 123819684
N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123837159
1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 112991952
1-(2-oxo-2-piperazin-1-ylethyl)-3-propan-2-ylurea
CID 61176089

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-propan-2-ylurea?
The IUPAC name of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea (CID 66794354) is 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea?
The InChIKey is DFJFPMJYTNEQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)17-15(20)16-9-14(19)18-8-7-12-5-3-4-6-13(12)10-18/h6,11-12H,3-5,7-10H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea?
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea has a molecular weight of 279.38 g/mol, XLogP of 1.65, 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-propan-2-ylurea is sourced from PubChem (CID 66794354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).