benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate

C23H21NO6 — CID 138972336

IUPACbenzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)[C@H]([C@H]1C=CC(=O)O1)N(C(=O)OCc1ccccc1)C=C2
InChIInChI=1S/C23H21NO6/c1-27-19-12-16-10-11-24(23(26)29-14-15-6-4-3-5-7-15)22(17(16)13-20(19)28-2)18-8-9-21(25)30-18/h3-13,18,22H,14H2,1-2H3/t18-,22-/m1/s1
InChIKeyOONSOUWPEHORKJ-XMSQKQJNSA-N
MW407.42 g/mol
LogP3.85
Rot. Bonds5

About benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate

benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate (PubChem CID 138972336) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
PubChem CID138972336
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Namebenzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)[C@H]([C@H]1C=CC(=O)O1)N(C(=O)OCc1ccccc1)C=C2
InChIInChI=1S/C23H21NO6/c1-27-19-12-16-10-11-24(23(26)29-14-15-6-4-3-5-7-15)22(17(16)13-20(19)28-2)18-8-9-21(25)30-18/h3-13,18,22H,14H2,1-2H3/t18-,22-/m1/s1
InChIKeyOONSOUWPEHORKJ-XMSQKQJNSA-N
XLogP3.85
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
benzyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]methyl]-5-(5-oxo-2H-furan-2-yl)pyrrolidine-1-carboxylate
CID 102491472
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333985
benzyl (2R)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333984
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate
CID 139381248
benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate
CID 10007244
benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10765340
benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54210680
2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline
CID 15306503
(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid
CID 68579037
7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one
CID 102501519

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate (CID 138972336) is benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1OC)[C@H]([C@H]1C=CC(=O)O1)N(C(=O)OCc1ccccc1)C=C2.
What is the InChIKey of benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate?
The InChIKey is OONSOUWPEHORKJ-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H21NO6/c1-27-19-12-16-10-11-24(23(26)29-14-15-6-4-3-5-7-15)22(17(16)13-20(19)28-2)18-8-9-21(25)30-18/h3-13,18,22H,14H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate?
benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138972336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).