(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C18H19N3O2 — CID 95101655

IUPAC(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2[C@@H]1C(=O)NCc1cccnc1
InChIInChI=1S/C18H19N3O2/c1-13(22)21-10-8-15-6-2-3-7-16(15)17(21)18(23)20-12-14-5-4-9-19-11-14/h2-7,9,11,17H,8,10,12H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyYUPRAWWPRDNHFJ-QGZVFWFLSA-N
MW309.37 g/mol
LogP1.84
Rot. Bonds3

About (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 95101655) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID95101655
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2[C@@H]1C(=O)NCc1cccnc1
InChIInChI=1S/C18H19N3O2/c1-13(22)21-10-8-15-6-2-3-7-16(15)17(21)18(23)20-12-14-5-4-9-19-11-14/h2-7,9,11,17H,8,10,12H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyYUPRAWWPRDNHFJ-QGZVFWFLSA-N
XLogP1.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167554
2-acetyl-N-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167550
2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838203
2-(2,3-dihydroindole-1-carbonyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 109137070
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260981
N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173054812
(15S)-N-(pyridin-3-ylmethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 802639
(4R)-5-benzoyl-3-propan-2-yl-N-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxamide
CID 97442800
N-propyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110400562
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68712464

Frequently Asked Questions

What is the IUPAC name of (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 95101655) is (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)N1CCc2ccccc2[C@@H]1C(=O)NCc1cccnc1.
What is the InChIKey of (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is YUPRAWWPRDNHFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13(22)21-10-8-15-6-2-3-7-16(15)17(21)18(23)20-12-14-5-4-9-19-11-14/h2-7,9,11,17H,8,10,12H2,1H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 95101655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).