2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C17H24N2O4 — CID 129196008

IUPAC2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCNc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)OC)C2
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-12-8-13(18-4)7-6-11(12)9-14(19)15(20)22-5/h6-8,14,18H,9-10H2,1-5H3
InChIKeyRPILJJWYQIKGCF-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.56
Rot. Bonds2

About 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 129196008) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID129196008
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCNc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)OC)C2
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-12-8-13(18-4)7-6-11(12)9-14(19)15(20)22-5/h6-8,14,18H,9-10H2,1-5H3
InChIKeyRPILJJWYQIKGCF-UHFFFAOYSA-N
XLogP2.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 129196008) is 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is CNc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)OC)C2.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is RPILJJWYQIKGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-12-8-13(18-4)7-6-11(12)9-14(19)15(20)22-5/h6-8,14,18H,9-10H2,1-5H3.
What are the key properties of 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl 7-(methylamino)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 129196008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).