benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H19NO4 — CID 146564812

IUPACbenzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1C=O)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C19H19NO4/c1-23-18-10-15-7-8-20(11-16(15)9-17(18)12-21)19(22)24-13-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11,13H2,1H3
InChIKeyWBZWSNZDQXVSAN-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.20
Rot. Bonds4

About benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146564812) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146564812
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebenzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1C=O)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C19H19NO4/c1-23-18-10-15-7-8-20(11-16(15)9-17(18)12-21)19(22)24-13-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11,13H2,1H3
InChIKeyWBZWSNZDQXVSAN-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 22599915
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 171988343
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108974778

Frequently Asked Questions

What is the IUPAC name of benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146564812) is benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1C=O)CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WBZWSNZDQXVSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-18-10-15-7-8-20(11-16(15)9-17(18)12-21)19(22)24-13-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11,13H2,1H3.
What are the key properties of benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146564812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).