(1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline

C20H23NO — CID 102483415

IUPAC(1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline
SMILESC/C=C/[C@H]1c2ccccc2CCN1Cc1ccc(OC)cc1
InChIInChI=1S/C20H23NO/c1-3-6-20-19-8-5-4-7-17(19)13-14-21(20)15-16-9-11-18(22-2)12-10-16/h3-12,20H,13-15H2,1-2H3/b6-3+/t20-/m0/s1
InChIKeyDIIXWSFZXKTDEV-QLPSFHHPSA-N
MW293.41 g/mol
LogP4.37
Rot. Bonds4

About (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline

(1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 102483415) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline
PubChem CID102483415
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline
SMILESC/C=C/[C@H]1c2ccccc2CCN1Cc1ccc(OC)cc1
InChIInChI=1S/C20H23NO/c1-3-6-20-19-8-5-4-7-17(19)13-14-21(20)15-16-9-11-18(22-2)12-10-16/h3-12,20H,13-15H2,1-2H3/b6-3+/t20-/m0/s1
InChIKeyDIIXWSFZXKTDEV-QLPSFHHPSA-N
XLogP4.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-propyl-3,4-dihydro-1H-isoquinoline
CID 71396455
1-(5-methoxy-1H-indol-3-yl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 132838842
1-[(4-methoxyphenyl)methyl]-2-[(E)-prop-1-enyl]pyrrolidine
CID 102449960
1-[(4-methoxyphenyl)methyl]-2-[(E)-prop-1-enyl]piperidine
CID 102449955
2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
CID 118491048
1-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 101467069
(2S,3R)-2-(2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]piperidin-3-amine
CID 92595912
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
(1R)-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 132584955
N-[(4-methoxyphenyl)methyl]-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901305
2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one
CID 174798266
2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175868010

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline (CID 102483415) is (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline is C/C=C/[C@H]1c2ccccc2CCN1Cc1ccc(OC)cc1.
What is the InChIKey of (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DIIXWSFZXKTDEV-QLPSFHHPSA-N. The full InChI is InChI=1S/C20H23NO/c1-3-6-20-19-8-5-4-7-17(19)13-14-21(20)15-16-9-11-18(22-2)12-10-16/h3-12,20H,13-15H2,1-2H3/b6-3+/t20-/m0/s1.
What are the key properties of (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline?
(1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 293.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 102483415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).