benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H19NO3 — CID 133061367

IUPACbenzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H19NO3/c1-14(21)16-7-8-18-12-20(10-9-17(18)11-16)19(22)23-13-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyREUYHAYMHIWGGQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.58
Rot. Bonds3

About benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 133061367) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID133061367
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namebenzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H19NO3/c1-14(21)16-7-8-18-12-20(10-9-17(18)11-16)19(22)23-13-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyREUYHAYMHIWGGQ-UHFFFAOYSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468

Frequently Asked Questions

What is the IUPAC name of benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 133061367) is benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)c1ccc2c(c1)CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is REUYHAYMHIWGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14(21)16-7-8-18-12-20(10-9-17(18)11-16)19(22)23-13-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 133061367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).