dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate

C29H33NO6 — CID 134839802

IUPACdimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC3C=Cc4ccccc4N13)C(=O)C=C(C(C)(C)C)C=C2C(C)(C)C
InChIInChI=1S/C29H33NO6/c1-27(2,3)18-15-20(28(4,5)6)29(21(31)16-18)23(25(32)34-7)24(26(33)35-8)30-19-12-10-9-11-17(19)13-14-22(30)36-29/h9-16,22H,1-8H3
InChIKeyIZHSXMIWCDXXBW-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.74
Rot. Bonds2

About dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate

dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate (PubChem CID 134839802) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate
PubChem CID134839802
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Namedimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC3C=Cc4ccccc4N13)C(=O)C=C(C(C)(C)C)C=C2C(C)(C)C
InChIInChI=1S/C29H33NO6/c1-27(2,3)18-15-20(28(4,5)6)29(21(31)16-18)23(25(32)34-7)24(26(33)35-8)30-19-12-10-9-11-17(19)13-14-22(30)36-29/h9-16,22H,1-8H3
InChIKeyIZHSXMIWCDXXBW-UHFFFAOYSA-N
XLogP4.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl (11bR)-1',3'-ditert-butyl-5'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,6'-cyclohexa-1,3-diene]-3,4-dicarboxylate
CID 101223142
dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
CID 102074636
3-Ethyl 1,2-dimethyl 3-methyl-3h,4ah-[1,3]oxazino [3,2-a]quinoline-1,2,3-tricarboxylate
CID 129732348
Triethyl 3-methyl-3h-4ah-[1,3]oxazino[3,2-a]quinoline-1,2,3-tricarboxylate
CID 129732396
dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate
CID 132934509
dimethyl 1',3'-ditert-butyl-6'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,5'-cyclohexa-1,3-diene]-1,2-dicarboxylate
CID 134839627
dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
CID 102074626

Frequently Asked Questions

What is the IUPAC name of dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate?
The IUPAC name of dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate (CID 134839802) is dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate?
The canonical SMILES for dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(OC3C=Cc4ccccc4N13)C(=O)C=C(C(C)(C)C)C=C2C(C)(C)C.
What is the InChIKey of dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate?
The InChIKey is IZHSXMIWCDXXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-27(2,3)18-15-20(28(4,5)6)29(21(31)16-18)23(25(32)34-7)24(26(33)35-8)30-19-12-10-9-11-17(19)13-14-22(30)36-29/h9-16,22H,1-8H3.
What are the key properties of dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate?
dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate has a molecular weight of 491.58 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1',3'-ditert-butyl-5'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,6'-cyclohexa-1,3-diene]-1,2-dicarboxylate is sourced from PubChem (CID 134839802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).