1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride

C20H17Cl3N2 — CID 175817990

IUPAC1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride
SMILESCl.[2H]C1([2H])c2ccccc2C(c2ccc(Cl)c(Cl)c2)CN1c1ccccn1
InChIInChI=1S/C20H16Cl2N2.ClH/c21-18-9-8-14(11-19(18)22)17-13-24(20-7-3-4-10-23-20)12-15-5-1-2-6-16(15)17;/h1-11,17H,12-13H2;1H/i12D2;
InChIKeyRKSXLLIOEHOQJJ-JIOWASMBSA-N
MW393.74 g/mol
LogP5.96
Rot. Bonds2

About 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride

1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride (PubChem CID 175817990) has the molecular formula C20H17Cl3N2 and a molecular weight of 393.74 g/mol. Its IUPAC name is 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride
PubChem CID175817990
Molecular FormulaC20H17Cl3N2
Molecular Weight393.74 g/mol
Exact Mass392.06
IUPAC Name1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride
SMILESCl.[2H]C1([2H])c2ccccc2C(c2ccc(Cl)c(Cl)c2)CN1c1ccccn1
InChIInChI=1S/C20H16Cl2N2.ClH/c21-18-9-8-14(11-19(18)22)17-13-24(20-7-3-4-10-23-20)12-15-5-1-2-6-16(15)17;/h1-11,17H,12-13H2;1H/i12D2;
InChIKeyRKSXLLIOEHOQJJ-JIOWASMBSA-N
XLogP5.96
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.74
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride with MolForge

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Related Compounds

(1R,3S)-1-(3,4-dichlorophenyl)-3-methyl-2,3-dihydro-1H-indene
CID 54553970
(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 46781183
[3-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydropyrazol-5-yl]methanamine
CID 82072903
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride
CID 69478008
6,6-difluoro-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexane
CID 175933768
(1R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 58591995
(1S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 131698545
4-[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]morpholine
CID 44608252
6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)quinoxaline
CID 68996107
[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylazanium chloride
CID 85390722
4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 13408687
1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium
CID 50852190

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride?
The IUPAC name of 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride (CID 175817990) is 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride.
What is the SMILES notation for 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride?
The canonical SMILES for 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride is Cl.[2H]C1([2H])c2ccccc2C(c2ccc(Cl)c(Cl)c2)CN1c1ccccn1.
What is the InChIKey of 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride?
The InChIKey is RKSXLLIOEHOQJJ-JIOWASMBSA-N. The full InChI is InChI=1S/C20H16Cl2N2.ClH/c21-18-9-8-14(11-19(18)22)17-13-24(20-7-3-4-10-23-20)12-15-5-1-2-6-16(15)17;/h1-11,17H,12-13H2;1H/i12D2;.
What are the key properties of 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride?
1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride has a molecular weight of 393.74 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio-4-(3,4-dichlorophenyl)-2-pyridin-2-yl-3,4-dihydroisoquinoline;hydrochloride is sourced from PubChem (CID 175817990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).