6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

C20H21ClN4O3S — CID 86294701

IUPAC6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2CCN1c1cncc(NC2CN(S(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/C20H21ClN4O3S/c21-14-1-4-19-13(7-14)5-6-25(20(19)26)17-8-15(9-22-10-17)23-16-11-24(12-16)29(27,28)18-2-3-18/h1,4,7-10,16,18,23H,2-3,5-6,11-12H2
InChIKeyBESOYLNKWNXPGL-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.53
Rot. Bonds5

About 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 86294701) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
PubChem CID86294701
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2CCN1c1cncc(NC2CN(S(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/C20H21ClN4O3S/c21-14-1-4-19-13(7-14)5-6-25(20(19)26)17-8-15(9-22-10-17)23-16-11-24(12-16)29(27,28)18-2-3-18/h1,4,7-10,16,18,23H,2-3,5-6,11-12H2
InChIKeyBESOYLNKWNXPGL-UHFFFAOYSA-N
XLogP2.53
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86685963
6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
CID 86685996
5-chloro-2-[5-[(1-propanoylazetidin-3-yl)amino]-3-pyridinyl]-3H-isoindol-1-one
CID 86343093
2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one
CID 159556291
6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86685970
5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86343092
6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 159992513
5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 158084977
(3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one
CID 158709195
6-chloro-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 67468989
N-[4-(6-chloro-3-oxo-1H-isoindol-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanesulfonamide
CID 123283136
5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86294704

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (CID 86294701) is 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(Cl)cc2CCN1c1cncc(NC2CN(S(=O)(=O)C3CC3)C2)c1.
What is the InChIKey of 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BESOYLNKWNXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-14-1-4-19-13(7-14)5-6-25(20(19)26)17-8-15(9-22-10-17)23-16-11-24(12-16)29(27,28)18-2-3-18/h1,4,7-10,16,18,23H,2-3,5-6,11-12H2.
What are the key properties of 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 432.93 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86294701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).