2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C25H27NO5 — CID 59457898

IUPAC2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESC#Cc1cccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)c1
InChIInChI=1S/C25H27NO5/c1-6-17-8-7-9-18(14-17)16-30-20-10-11-21-19(15-20)12-13-26(22(21)23(27)29-5)24(28)31-25(2,3)4/h1,7-11,14-15,22H,12-13,16H2,2-5H3/t22-/m1/s1
InChIKeyKAJBUTMBQZYFMA-JOCHJYFZSA-N
MW421.49 g/mol
LogP4.25
Rot. Bonds4

About 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 59457898) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID59457898
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESC#Cc1cccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)c1
InChIInChI=1S/C25H27NO5/c1-6-17-8-7-9-18(14-17)16-30-20-10-11-21-19(15-20)12-13-26(22(21)23(27)29-5)24(28)31-25(2,3)4/h1,7-11,14-15,22H,12-13,16H2,2-5H3/t22-/m1/s1
InChIKeyKAJBUTMBQZYFMA-JOCHJYFZSA-N
XLogP4.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 59457898) is 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is C#Cc1cccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)c1.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is KAJBUTMBQZYFMA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27NO5/c1-6-17-8-7-9-18(14-17)16-30-20-10-11-21-19(15-20)12-13-26(22(21)23(27)29-5)24(28)31-25(2,3)4/h1,7-11,14-15,22H,12-13,16H2,2-5H3/t22-/m1/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 59457898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).