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

C18H19N3O2 — CID 53167551

IUPAC2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2C1C(=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)
InChIKeyYUPRAWWPRDNHFJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.84
Rot. Bonds3

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

2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 53167551) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID53167551
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2C1C(=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)
InChIKeyYUPRAWWPRDNHFJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 53167551) is 2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)N1CCc2ccccc2C1C(=O)NCc1cccnc1.
What is the InChIKey of 2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is YUPRAWWPRDNHFJ-UHFFFAOYSA-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).
What are the key properties of 2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
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 2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 53167551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).