methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate

C22H26N2O4 — CID 13362420

IUPACmethyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate
SMILESCOC(=O)C1=COC(C)C2CN3CCC4(C(=O)N(C)c5ccccc54)C3CC12
InChIInChI=1S/C22H26N2O4/c1-13-15-11-24-9-8-22(17-6-4-5-7-18(17)23(2)21(22)26)19(24)10-14(15)16(12-28-13)20(25)27-3/h4-7,12-15,19H,8-11H2,1-3H3
InChIKeyUTVSHFGLVLURNU-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.09
Rot. Bonds1

About methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate

methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate (PubChem CID 13362420) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate
PubChem CID13362420
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate
SMILESCOC(=O)C1=COC(C)C2CN3CCC4(C(=O)N(C)c5ccccc54)C3CC12
InChIInChI=1S/C22H26N2O4/c1-13-15-11-24-9-8-22(17-6-4-5-7-18(17)23(2)21(22)26)19(24)10-14(15)16(12-28-13)20(25)27-3/h4-7,12-15,19H,8-11H2,1-3H3
InChIKeyUTVSHFGLVLURNU-UHFFFAOYSA-N
XLogP2.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate?
The IUPAC name of methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate (CID 13362420) is methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate.
What is the SMILES notation for methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate?
The canonical SMILES for methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate is COC(=O)C1=COC(C)C2CN3CCC4(C(=O)N(C)c5ccccc54)C3CC12.
What is the InChIKey of methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate?
The InChIKey is UTVSHFGLVLURNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-13-15-11-24-9-8-22(17-6-4-5-7-18(17)23(2)21(22)26)19(24)10-14(15)16(12-28-13)20(25)27-3/h4-7,12-15,19H,8-11H2,1-3H3.
What are the key properties of methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate?
methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate is sourced from PubChem (CID 13362420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).