1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea

C19H29N3O3 — CID 42825327

IUPAC1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea
SMILESC=CCN1CCc2cc(OC)c(OC)cc2C1CNC(=O)NC(C)C
InChIInChI=1S/C19H29N3O3/c1-6-8-22-9-7-14-10-17(24-4)18(25-5)11-15(14)16(22)12-20-19(23)21-13(2)3/h6,10-11,13,16H,1,7-9,12H2,2-5H3,(H2,20,21,23)
InChIKeyFQTUJGLTLKLJIN-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.50
Rot. Bonds7

About 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea

1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea (PubChem CID 42825327) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea
PubChem CID42825327
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea
SMILESC=CCN1CCc2cc(OC)c(OC)cc2C1CNC(=O)NC(C)C
InChIInChI=1S/C19H29N3O3/c1-6-8-22-9-7-14-10-17(24-4)18(25-5)11-15(14)16(22)12-20-19(23)21-13(2)3/h6,10-11,13,16H,1,7-9,12H2,2-5H3,(H2,20,21,23)
InChIKeyFQTUJGLTLKLJIN-UHFFFAOYSA-N
XLogP2.50
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 94897706
(1S)-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148392
(1R)-6,7-dimethoxy-1-[[(4-methoxybenzoyl)amino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148368
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
N-[[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylpropanamide
CID 46144842
1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
CID 46144145
N-ethyl-6,7-dimethoxy-1-[(propylcarbamoylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956443
1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea
CID 24717857
1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
CID 93151448
methyl 2-[(1S)-2-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 11938337
1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
CID 42825739
N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
CID 93151307

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea (CID 42825327) is 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea is C=CCN1CCc2cc(OC)c(OC)cc2C1CNC(=O)NC(C)C.
What is the InChIKey of 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea?
The InChIKey is FQTUJGLTLKLJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-6-8-22-9-7-14-10-17(24-4)18(25-5)11-15(14)16(22)12-20-19(23)21-13(2)3/h6,10-11,13,16H,1,7-9,12H2,2-5H3,(H2,20,21,23).
What are the key properties of 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea?
1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea has a molecular weight of 347.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 42825327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).