phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H19NO4 — CID 110756222

IUPACphenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)Oc1ccccc1)CC2
InChIInChI=1S/C18H19NO4/c1-21-16-10-13-8-9-19(12-14(13)11-17(16)22-2)18(20)23-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyPHVOGHDENIGSBE-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.26
Rot. Bonds3

About phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 110756222) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namephenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID110756222
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namephenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)Oc1ccccc1)CC2
InChIInChI=1S/C18H19NO4/c1-21-16-10-13-8-9-19(12-14(13)11-17(16)22-2)18(20)23-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyPHVOGHDENIGSBE-UHFFFAOYSA-N
XLogP3.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 61327924
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone
CID 175966427
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-phenoxy-4-pyridinyl)methanone
CID 56829222
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 30986236
1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
CID 108986301

Frequently Asked Questions

What is the IUPAC name of phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 110756222) is phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1OC)CN(C(=O)Oc1ccccc1)CC2.
What is the InChIKey of phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PHVOGHDENIGSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-21-16-10-13-8-9-19(12-14(13)11-17(16)22-2)18(20)23-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 110756222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).