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

C34H30Cl2N4O2 — CID 165079990

IUPAC1-[(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
SMILESC=CC(=O)N1Cc2cc(Cl)ccc2[C@@H](c2cccnc2)C1.C=CC(=O)N1Cc2cc(Cl)ccc2[C@H](c2cccnc2)C1
InChIInChI=1S/2C17H15ClN2O/c2*1-2-17(21)20-10-13-8-14(18)5-6-15(13)16(11-20)12-4-3-7-19-9-12/h2*2-9,16H,1,10-11H2/t2*16-/m10/s1
InChIKeyUYOVGQOCXMIKPJ-RRHAQCGESA-N
MW597.55 g/mol
LogP6.79
Rot. Bonds4

About 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

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 (PubChem CID 165079990) has the molecular formula C34H30Cl2N4O2 and a molecular weight of 597.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID165079990
Molecular FormulaC34H30Cl2N4O2
Molecular Weight597.55 g/mol
Exact Mass596.17
IUPAC Name1-[(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
SMILESC=CC(=O)N1Cc2cc(Cl)ccc2[C@@H](c2cccnc2)C1.C=CC(=O)N1Cc2cc(Cl)ccc2[C@H](c2cccnc2)C1
InChIInChI=1S/2C17H15ClN2O/c2*1-2-17(21)20-10-13-8-14(18)5-6-15(13)16(11-20)12-4-3-7-19-9-12/h2*2-9,16H,1,10-11H2/t2*16-/m10/s1
InChIKeyUYOVGQOCXMIKPJ-RRHAQCGESA-N
XLogP6.79
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-7-chloro-4-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164995014
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983
(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 155698417
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
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-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785802
1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785800
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785867
2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde
CID 155698287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1Cc2cc(Cl)ccc2[C@@H](c2cccnc2)C1.C=CC(=O)N1Cc2cc(Cl)ccc2[C@H](c2cccnc2)C1.
What is the InChIKey of 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?
The InChIKey is UYOVGQOCXMIKPJ-RRHAQCGESA-N. The full InChI is InChI=1S/2C17H15ClN2O/c2*1-2-17(21)20-10-13-8-14(18)5-6-15(13)16(11-20)12-4-3-7-19-9-12/h2*2-9,16H,1,10-11H2/t2*16-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 597.55 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165079990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).