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

C21H28N2O4 — CID 24868382

IUPACmethyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate
SMILESCOC(=O)C1=COC(C)C2CN3CCC4(C(=O)NC5=C4CCCC5)C3CC12
InChIInChI=1S/C21H28N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h11-14,18H,3-10H2,1-2H3,(H,22,25)
InChIKeyYCJUAVODOZRCCQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.12
Rot. Bonds1

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

methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate (PubChem CID 24868382) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate
PubChem CID24868382
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate
SMILESCOC(=O)C1=COC(C)C2CN3CCC4(C(=O)NC5=C4CCCC5)C3CC12
InChIInChI=1S/C21H28N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h11-14,18H,3-10H2,1-2H3,(H,22,25)
InChIKeyYCJUAVODOZRCCQ-UHFFFAOYSA-N
XLogP2.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate?
The IUPAC name of methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate (CID 24868382) is methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate?
The canonical SMILES for methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate is COC(=O)C1=COC(C)C2CN3CCC4(C(=O)NC5=C4CCCC5)C3CC12.
What is the InChIKey of methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate?
The InChIKey is YCJUAVODOZRCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h11-14,18H,3-10H2,1-2H3,(H,22,25).
What are the key properties of methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate?
methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-4,5,6,7-tetrahydro-1H-indole]-4-carboxylate is sourced from PubChem (CID 24868382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).