dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H20N2O5 — CID 168633376

IUPACdimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3c2CCNC3)COC1
InChIInChI=1S/C17H20N2O5/c1-22-16(20)13-9-24-10-19(15(13)17(21)23-2)14-5-3-4-11-8-18-7-6-12(11)14/h3-5,18H,6-10H2,1-2H3
InChIKeyXVBRSVPQPWDNRQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.73
Rot. Bonds3

About dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633376) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633376
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namedimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3c2CCNC3)COC1
InChIInChI=1S/C17H20N2O5/c1-22-16(20)13-9-24-10-19(15(13)17(21)23-2)14-5-3-4-11-8-18-7-6-12(11)14/h3-5,18H,6-10H2,1-2H3
InChIKeyXVBRSVPQPWDNRQ-UHFFFAOYSA-N
XLogP0.73
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(2,3-dihydro-1H-inden-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631901
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-(5-nitronaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634354
8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid
CID 168636225
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-(4-bromonaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631546
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
dimethyl 3-(2-methylbenzotriazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632314
dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634868

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633376) is dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc3c2CCNC3)COC1.
What is the InChIKey of dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is XVBRSVPQPWDNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-22-16(20)13-9-24-10-19(15(13)17(21)23-2)14-5-3-4-11-8-18-7-6-12(11)14/h3-5,18H,6-10H2,1-2H3.
What are the key properties of dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).