1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H19N3O3 — CID 71917199

IUPAC1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1cccc(NC(=O)N2CCc3ccccc3C2CO)c1=O
InChIInChI=1S/C17H19N3O3/c1-19-9-4-7-14(16(19)22)18-17(23)20-10-8-12-5-2-3-6-13(12)15(20)11-21/h2-7,9,15,21H,8,10-11H2,1H3,(H,18,23)
InChIKeyKDFPBJWNBOHFGM-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.51
Rot. Bonds2

About 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71917199) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71917199
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1cccc(NC(=O)N2CCc3ccccc3C2CO)c1=O
InChIInChI=1S/C17H19N3O3/c1-19-9-4-7-14(16(19)22)18-17(23)20-10-8-12-5-2-3-6-13(12)15(20)11-21/h2-7,9,15,21H,8,10-11H2,1H3,(H,18,23)
InChIKeyKDFPBJWNBOHFGM-UHFFFAOYSA-N
XLogP1.51
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71855307
2-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)pyrrolidine-1-carboxamide
CID 154749331
(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121272981
(1S)-N-(2-cyclopropylpyrimidin-5-yl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97237067
(1R)-1-(hydroxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227559
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
(1R)-1-(hydroxymethyl)-N-[3-[(S)-methylsulfinyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97064740
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110024403
1-(hydroxymethyl)-N-(2,2,5,5-tetramethyloxolan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110012858
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917393
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71917199) is 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cn1cccc(NC(=O)N2CCc3ccccc3C2CO)c1=O.
What is the InChIKey of 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KDFPBJWNBOHFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-19-9-4-7-14(16(19)22)18-17(23)20-10-8-12-5-2-3-6-13(12)15(20)11-21/h2-7,9,15,21H,8,10-11H2,1H3,(H,18,23).
What are the key properties of 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71917199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).