(2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H20N2O3 — CID 155741873

IUPAC(2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C1CC(COC(=O)N2CCc3ccccc3C2)CCN1
InChIInChI=1S/C16H20N2O3/c19-15-9-12(5-7-17-15)11-21-16(20)18-8-6-13-3-1-2-4-14(13)10-18/h1-4,12H,5-11H2,(H,17,19)
InChIKeyHRDYKLWYDSWJNG-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.71
Rot. Bonds2

About (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

(2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155741873) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155741873
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C1CC(COC(=O)N2CCc3ccccc3C2)CCN1
InChIInChI=1S/C16H20N2O3/c19-15-9-12(5-7-17-15)11-21-16(20)18-8-6-13-3-1-2-4-14(13)10-18/h1-4,12H,5-11H2,(H,17,19)
InChIKeyHRDYKLWYDSWJNG-UHFFFAOYSA-N
XLogP1.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one
CID 129402879
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
(3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146134234
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)piperidin-2-one
CID 76986559
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-yloxyethanone
CID 63876701
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholin-3-one
CID 110696722
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiomorpholin-3-one
CID 110695458

Frequently Asked Questions

What is the IUPAC name of (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155741873) is (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C1CC(COC(=O)N2CCc3ccccc3C2)CCN1.
What is the InChIKey of (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HRDYKLWYDSWJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15-9-12(5-7-17-15)11-21-16(20)18-8-6-13-3-1-2-4-14(13)10-18/h1-4,12H,5-11H2,(H,17,19).
What are the key properties of (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
(2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155741873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).