dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C22H27N3O5 — CID 168635389

IUPACdimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c3c(cc4[nH]ncc24)C(C)(C)CC3(C)C)COC1
InChIInChI=1S/C22H27N3O5/c1-21(2)10-22(3,4)16-14(21)7-15-12(8-23-24-15)17(16)25-11-30-9-13(19(26)28-5)18(25)20(27)29-6/h7-8H,9-11H2,1-6H3,(H,23,24)
InChIKeyHBTOJKYMFWXBFO-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.92
Rot. Bonds3

About dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635389) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635389
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namedimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c3c(cc4[nH]ncc24)C(C)(C)CC3(C)C)COC1
InChIInChI=1S/C22H27N3O5/c1-21(2)10-22(3,4)16-14(21)7-15-12(8-23-24-15)17(16)25-11-30-9-13(19(26)28-5)18(25)20(27)29-6/h7-8H,9-11H2,1-6H3,(H,23,24)
InChIKeyHBTOJKYMFWXBFO-UHFFFAOYSA-N
XLogP2.92
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632019
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632459
N-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)formamide
CID 168651859
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(4-fluoro-2-methoxy-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635377
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
CID 168631759
dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634136
dimethyl 3-(4-methyl-2-oxo-1H-quinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634020

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635389) is dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c3c(cc4[nH]ncc24)C(C)(C)CC3(C)C)COC1.
What is the InChIKey of dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is HBTOJKYMFWXBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-21(2)10-22(3,4)16-14(21)7-15-12(8-23-24-15)17(16)25-11-30-9-13(19(26)28-5)18(25)20(27)29-6/h7-8H,9-11H2,1-6H3,(H,23,24).
What are the key properties of dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).