(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C19H16N2O — CID 155698417

IUPAC(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESC=CC(=O)N1Cc2cc(C#N)ccc2[C@H](c2ccccc2)C1
InChIInChI=1S/C19H16N2O/c1-2-19(22)21-12-16-10-14(11-20)8-9-17(16)18(13-21)15-6-4-3-5-7-15/h2-10,18H,1,12-13H2/t18-/m0/s1
InChIKeyJXWWDVKAJUWRCH-SFHVURJKSA-N
MW288.35 g/mol
LogP3.22
Rot. Bonds2

About (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 155698417) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID155698417
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESC=CC(=O)N1Cc2cc(C#N)ccc2[C@H](c2ccccc2)C1
InChIInChI=1S/C19H16N2O/c1-2-19(22)21-12-16-10-14(11-20)8-9-17(16)18(13-21)15-6-4-3-5-7-15/h2-10,18H,1,12-13H2/t18-/m0/s1
InChIKeyJXWWDVKAJUWRCH-SFHVURJKSA-N
XLogP3.22
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983
1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785802
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785800
1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785867
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one
CID 165027492
1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140688
1-[(4S)-7-chloro-4-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-7-chloro-4-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 165079990
1-[(4S)-2-methyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155698273

Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 155698417) is (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is C=CC(=O)N1Cc2cc(C#N)ccc2[C@H](c2ccccc2)C1.
What is the InChIKey of (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is JXWWDVKAJUWRCH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16N2O/c1-2-19(22)21-12-16-10-14(11-20)8-9-17(16)18(13-21)15-6-4-3-5-7-15/h2-10,18H,1,12-13H2/t18-/m0/s1.
What are the key properties of (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 155698417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).