1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea

C20H27N3O2 — CID 97320446

IUPAC1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)N[C@@H]1C=CCCC1
InChIInChI=1S/C20H27N3O2/c24-19(23-14-12-16-7-4-5-8-17(16)15-23)11-6-13-21-20(25)22-18-9-2-1-3-10-18/h2,4-5,7-9,18H,1,3,6,10-15H2,(H2,21,22,25)/t18-/m1/s1
InChIKeyRSRUUGZXBCWWBM-GOSISDBHSA-N
MW341.46 g/mol
LogP2.76
Rot. Bonds5

About 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea

1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea (PubChem CID 97320446) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea
PubChem CID97320446
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)N[C@@H]1C=CCCC1
InChIInChI=1S/C20H27N3O2/c24-19(23-14-12-16-7-4-5-8-17(16)15-23)11-6-13-21-20(25)22-18-9-2-1-3-10-18/h2,4-5,7-9,18H,1,3,6,10-15H2,(H2,21,22,25)/t18-/m1/s1
InChIKeyRSRUUGZXBCWWBM-GOSISDBHSA-N
XLogP2.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-(2-methylpropanoyl)piperidin-4-yl]urea
CID 86939008
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea
CID 86939172
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-(4-morpholin-4-ylbutyl)urea
CID 86939027
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea
CID 86939003
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 86938845

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea?
The IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea (CID 97320446) is 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea.
What is the SMILES notation for 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea?
The canonical SMILES for 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea is O=C(NCCCC(=O)N1CCc2ccccc2C1)N[C@@H]1C=CCCC1.
What is the InChIKey of 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea?
The InChIKey is RSRUUGZXBCWWBM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-19(23-14-12-16-7-4-5-8-17(16)15-23)11-6-13-21-20(25)22-18-9-2-1-3-10-18/h2,4-5,7-9,18H,1,3,6,10-15H2,(H2,21,22,25)/t18-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea?
1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea has a molecular weight of 341.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]urea is sourced from PubChem (CID 97320446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).