1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C26H28N2O5S — CID 68503671

IUPAC1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccc(-c4ccccn4)s3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C26H28N2O5S/c1-17(2)15-33-26(30)28-13-11-18-14-19(7-9-21(18)24(28)25(29)31-3)32-16-20-8-10-23(34-20)22-6-4-5-12-27-22/h4-10,12,14,17,24H,11,13,15-16H2,1-3H3
InChIKeyCRDUGNODTKICLF-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.25
Rot. Bonds7

About 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 68503671) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID68503671
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccc(-c4ccccn4)s3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C26H28N2O5S/c1-17(2)15-33-26(30)28-13-11-18-14-19(7-9-21(18)24(28)25(29)31-3)32-16-20-8-10-23(34-20)22-6-4-5-12-27-22/h4-10,12,14,17,24H,11,13,15-16H2,1-3H3
InChIKeyCRDUGNODTKICLF-UHFFFAOYSA-N
XLogP5.25
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 68503671) is 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3ccc(-c4ccccn4)s3)cc2CCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is CRDUGNODTKICLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-17(2)15-33-26(30)28-13-11-18-14-19(7-9-21(18)24(28)25(29)31-3)32-16-20-8-10-23(34-20)22-6-4-5-12-27-22/h4-10,12,14,17,24H,11,13,15-16H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 480.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-pyridin-2-ylthiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 68503671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).