2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C24H28N2O5 — CID 129389054

IUPAC2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)cc1
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(29)26-14-13-18-17(7-6-8-19(18)20(26)22(28)30-5)15-9-11-16(12-10-15)21(27)25-4/h6-12,20H,13-14H2,1-5H3,(H,25,27)/t20-/m1/s1
InChIKeyQMDKDQMZKWJKRG-HXUWFJFHSA-N
MW424.50 g/mol
LogP3.72
Rot. Bonds3

About 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 129389054) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID129389054
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)cc1
InChIInChI=1S/C24H28N2O5/c1-24(2,3)31-23(29)26-14-13-18-17(7-6-8-19(18)20(26)22(28)30-5)15-9-11-16(12-10-15)21(27)25-4/h6-12,20H,13-14H2,1-5H3,(H,25,27)/t20-/m1/s1
InChIKeyQMDKDQMZKWJKRG-HXUWFJFHSA-N
XLogP3.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 156571981
5-[4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydroisoquinoline-1,1-dicarboxylic acid
CID 174811995
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid
CID 171496603
tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121278958
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
tert-butyl (2S)-2-(4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 140885141
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 129389054) is 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)cc1.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is QMDKDQMZKWJKRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-24(2,3)31-23(29)26-14-13-18-17(7-6-8-19(18)20(26)22(28)30-5)15-9-11-16(12-10-15)21(27)25-4/h6-12,20H,13-14H2,1-5H3,(H,25,27)/t20-/m1/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 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)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 129389054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).