1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide

C19H20N4O5S — CID 142580685

IUPAC1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(S(=O)(=O)[C@@H]3CCCN(C(=O)CC#N)C3)nccc2cc1C(N)=O
InChIInChI=1S/C19H20N4O5S/c1-28-16-10-14-12(9-15(16)18(21)25)5-7-22-19(14)29(26,27)13-3-2-8-23(11-13)17(24)4-6-20/h5,7,9-10,13H,2-4,8,11H2,1H3,(H2,21,25)/t13-/m1/s1
InChIKeyKYLKTMLWKLQQNY-CYBMUJFWSA-N
MW416.46 g/mol
LogP1.02
Rot. Bonds5

About 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide

1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide (PubChem CID 142580685) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide
PubChem CID142580685
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(S(=O)(=O)[C@@H]3CCCN(C(=O)CC#N)C3)nccc2cc1C(N)=O
InChIInChI=1S/C19H20N4O5S/c1-28-16-10-14-12(9-15(16)18(21)25)5-7-22-19(14)29(26,27)13-3-2-8-23(11-13)17(24)4-6-20/h5,7,9-10,13H,2-4,8,11H2,1H3,(H2,21,25)/t13-/m1/s1
InChIKeyKYLKTMLWKLQQNY-CYBMUJFWSA-N
XLogP1.02
TPSA143.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-(2-cyanoacetyl)piperidin-4-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 118414802
1-[3-(methanesulfonamido)piperidin-1-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 138679948
1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide
CID 159219674
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160
1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carboxamide
CID 126639616
1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972491
1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118424430
1-[[(2S,3S,4R)-3-cyclopropyl-4-fluoro-5-hydroxypyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 151003431
1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972613
1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 126622186
4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide
CID 142580672
1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide
CID 138680023

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide (CID 142580685) is 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(S(=O)(=O)[C@@H]3CCCN(C(=O)CC#N)C3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is KYLKTMLWKLQQNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-28-16-10-14-12(9-15(16)18(21)25)5-7-22-19(14)29(26,27)13-3-2-8-23(11-13)17(24)4-6-20/h5,7,9-10,13H,2-4,8,11H2,1H3,(H2,21,25)/t13-/m1/s1.
What are the key properties of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide?
1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 142580685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).