1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one

C18H18Cl2N2O — CID 126803957

IUPAC1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one
SMILESCc1cncc(CCC(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c1
InChIInChI=1S/C18H18Cl2N2O/c1-12-6-13(10-21-9-12)2-3-18(23)22-5-4-16-14(11-22)7-15(19)8-17(16)20/h6-10H,2-5,11H2,1H3
InChIKeyGVSVFUPGILHZTE-UHFFFAOYSA-N
MW349.26 g/mol
LogP4.21
Rot. Bonds3

About 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one

1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one (PubChem CID 126803957) has the molecular formula C18H18Cl2N2O and a molecular weight of 349.26 g/mol. Its IUPAC name is 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one
PubChem CID126803957
Molecular FormulaC18H18Cl2N2O
Molecular Weight349.26 g/mol
Exact Mass348.08
IUPAC Name1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one
SMILESCc1cncc(CCC(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c1
InChIInChI=1S/C18H18Cl2N2O/c1-12-6-13(10-21-9-12)2-3-18(23)22-5-4-16-14(11-22)7-15(19)8-17(16)20/h6-10H,2-5,11H2,1H3
InChIKeyGVSVFUPGILHZTE-UHFFFAOYSA-N
XLogP4.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide
CID 171677709
5,7-dichloro-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126781100
(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120639244
5,7-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157202
3-(4-chloro-3-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628259
3-(3-methylphenyl)-1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)propan-1-one
CID 112535684
1-[3-(3-methylphenyl)propanoyl]piperidin-4-one
CID 55024615
2-methyl-N-[1-[3-(5-methyl-3-pyridinyl)propanoyl]piperidin-4-yl]furan-3-carboxamide
CID 136544454
(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)methanone
CID 119051317
3,5-dichloro-2-[(5-methyl-3-pyridinyl)methoxy]benzoic acid
CID 102881324
3-[(5-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 102881036
1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 155960679

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one?
The IUPAC name of 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one (CID 126803957) is 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one.
What is the SMILES notation for 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one?
The canonical SMILES for 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one is Cc1cncc(CCC(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c1.
What is the InChIKey of 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one?
The InChIKey is GVSVFUPGILHZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O/c1-12-6-13(10-21-9-12)2-3-18(23)22-5-4-16-14(11-22)7-15(19)8-17(16)20/h6-10H,2-5,11H2,1H3.
What are the key properties of 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one?
1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one has a molecular weight of 349.26 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one is sourced from PubChem (CID 126803957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).