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

C17H22N2O3 — CID 71838207

IUPAC2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2C1C(=O)NCC1CCCO1
InChIInChI=1S/C17H22N2O3/c1-12(20)19-9-8-13-5-2-3-7-15(13)16(19)17(21)18-11-14-6-4-10-22-14/h2-3,5,7,14,16H,4,6,8-11H2,1H3,(H,18,21)
InChIKeyMWZXFOZFIDHIMA-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.43
Rot. Bonds3

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

2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 71838207) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID71838207
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2C1C(=O)NCC1CCCO1
InChIInChI=1S/C17H22N2O3/c1-12(20)19-9-8-13-5-2-3-7-15(13)16(19)17(21)18-11-14-6-4-10-22-14/h2-3,5,7,14,16H,4,6,8-11H2,1H3,(H,18,21)
InChIKeyMWZXFOZFIDHIMA-UHFFFAOYSA-N
XLogP1.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Quinapril
CID 54892
(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40466957
4-fluoro-N-[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]benzamide
CID 4883577
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 4968817
(3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7554104
(3S)-N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620272
(3S)-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 8028802
2-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid ethyl ester
CID 44301623
(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 11876670
2-(N-(1-Ethoxy-1-oxo-4-phenylbutan-2-yl)alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 5005
H-Tic-D-Phe-D-Leu-D-Lys-morpholide
CID 162646028
N-{[2-(morpholin-4-ylacetyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}cyclohexanecarboxamide
CID 655404

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 71838207) is 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)N1CCc2ccccc2C1C(=O)NCC1CCCO1.
What is the InChIKey of 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is MWZXFOZFIDHIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(20)19-9-8-13-5-2-3-7-15(13)16(19)17(21)18-11-14-6-4-10-22-14/h2-3,5,7,14,16H,4,6,8-11H2,1H3,(H,18,21).
What are the key properties of 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 71838207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).