1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C22H31NO5 — CID 68501493

IUPAC1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCC3CCCC3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C22H31NO5/c1-15(2)13-28-22(25)23-11-10-17-12-18(27-14-16-6-4-5-7-16)8-9-19(17)20(23)21(24)26-3/h8-9,12,15-16,20H,4-7,10-11,13-14H2,1-3H3
InChIKeyHPWFHZXISNHYAI-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.12
Rot. Bonds6

About 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 68501493) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID68501493
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCC3CCCC3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C22H31NO5/c1-15(2)13-28-22(25)23-11-10-17-12-18(27-14-16-6-4-5-7-16)8-9-19(17)20(23)21(24)26-3/h8-9,12,15-16,20H,4-7,10-11,13-14H2,1-3H3
InChIKeyHPWFHZXISNHYAI-UHFFFAOYSA-N
XLogP4.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 68501493) is 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCC3CCCC3)cc2CCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is HPWFHZXISNHYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-15(2)13-28-22(25)23-11-10-17-12-18(27-14-16-6-4-5-7-16)8-9-19(17)20(23)21(24)26-3/h8-9,12,15-16,20H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 389.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 68501493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).