1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H24N2O3 — CID 110024403

IUPAC1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOC1(CNC(=O)N2CCc3ccccc3C2CO)CCC1
InChIInChI=1S/C17H24N2O3/c1-22-17(8-4-9-17)12-18-16(21)19-10-7-13-5-2-3-6-14(13)15(19)11-20/h2-3,5-6,15,20H,4,7-12H2,1H3,(H,18,21)
InChIKeyDHRXYXUJESDLIX-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.86
Rot. Bonds4

About 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 110024403) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID110024403
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOC1(CNC(=O)N2CCc3ccccc3C2CO)CCC1
InChIInChI=1S/C17H24N2O3/c1-22-17(8-4-9-17)12-18-16(21)19-10-7-13-5-2-3-6-14(13)15(19)11-20/h2-3,5-6,15,20H,4,7-12H2,1H3,(H,18,21)
InChIKeyDHRXYXUJESDLIX-UHFFFAOYSA-N
XLogP1.86
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(hydroxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227559
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917393
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917199
1-(hydroxymethyl)-N-(2,2,5,5-tetramethyloxolan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110012858
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
1-(hydroxymethyl)-N-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917400
methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346984
(1R)-1-(hydroxymethyl)-N-[3-[(S)-methylsulfinyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97064740
(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227693

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 110024403) is 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COC1(CNC(=O)N2CCc3ccccc3C2CO)CCC1.
What is the InChIKey of 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DHRXYXUJESDLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-22-17(8-4-9-17)12-18-16(21)19-10-7-13-5-2-3-6-14(13)15(19)11-20/h2-3,5-6,15,20H,4,7-12H2,1H3,(H,18,21).
What are the key properties of 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 110024403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).