ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H27NO3 — CID 143815522

IUPACethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1CCc2cc(C)c(C)cc2[C@H]1CC=O.CC
InChIInChI=1S/C17H21NO3.C2H6/c1-4-9-21-17(20)18-7-5-14-10-12(2)13(3)11-15(14)16(18)6-8-19;1-2/h4,8,10-11,16H,1,5-7,9H2,2-3H3;1-2H3/t16-;/m1./s1
InChIKeyOWBYDQUWFOZBME-PKLMIRHRSA-N
MW317.43 g/mol
LogP4.14
Rot. Bonds4

About ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 143815522) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID143815522
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1CCc2cc(C)c(C)cc2[C@H]1CC=O.CC
InChIInChI=1S/C17H21NO3.C2H6/c1-4-9-21-17(20)18-7-5-14-10-12(2)13(3)11-15(14)16(18)6-8-19;1-2/h4,8,10-11,16H,1,5-7,9H2,2-3H3;1-2H3/t16-;/m1./s1
InChIKeyOWBYDQUWFOZBME-PKLMIRHRSA-N
XLogP4.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 143815522) is ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCOC(=O)N1CCc2cc(C)c(C)cc2[C@H]1CC=O.CC.
What is the InChIKey of ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OWBYDQUWFOZBME-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H21NO3.C2H6/c1-4-9-21-17(20)18-7-5-14-10-12(2)13(3)11-15(14)16(18)6-8-19;1-2/h4,8,10-11,16H,1,5-7,9H2,2-3H3;1-2H3/t16-;/m1./s1.
What are the key properties of ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143815522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).