1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H25N3O2 — CID 75427125

IUPAC1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)C(NC(=O)N1CCc2ccccc2C1CO)c1ccccn1
InChIInChI=1S/C20H25N3O2/c1-14(2)19(17-9-5-6-11-21-17)22-20(25)23-12-10-15-7-3-4-8-16(15)18(23)13-24/h3-9,11,14,18-19,24H,10,12-13H2,1-2H3,(H,22,25)
InChIKeyCAIJOGPZQSFEIA-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.08
Rot. Bonds4

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

1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 75427125) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID75427125
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)C(NC(=O)N1CCc2ccccc2C1CO)c1ccccn1
InChIInChI=1S/C20H25N3O2/c1-14(2)19(17-9-5-6-11-21-17)22-20(25)23-12-10-15-7-3-4-8-16(15)18(23)13-24/h3-9,11,14,18-19,24H,10,12-13H2,1-2H3,(H,22,25)
InChIKeyCAIJOGPZQSFEIA-UHFFFAOYSA-N
XLogP3.08
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
1-(aminomethyl)-N-[1-(4-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167756843
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97088774
(1S)-N-(2-cyclopropylpyrimidin-5-yl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97237067
1-(hydroxymethyl)-N-(2,2,5,5-tetramethyloxolan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110012858
(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227693
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 99822714
1-(hydroxymethyl)-N-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917400
1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917199
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxoacetamide
CID 95557593
(1R)-1-(hydroxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227559

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 75427125) is 1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)C(NC(=O)N1CCc2ccccc2C1CO)c1ccccn1.
What is the InChIKey of 1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CAIJOGPZQSFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14(2)19(17-9-5-6-11-21-17)22-20(25)23-12-10-15-7-3-4-8-16(15)18(23)13-24/h3-9,11,14,18-19,24H,10,12-13H2,1-2H3,(H,22,25).
What are the key properties of 1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 75427125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).