methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate

C21H24N2O4 — CID 162954019

IUPACmethyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(Nc5ccccc5C4=O)[C@H]3C[C@H]12
InChIInChI=1S/C21H24N2O4/c1-12-15-10-23-8-7-21(19(24)13-5-3-4-6-17(13)22-21)18(23)9-14(15)16(11-27-12)20(25)26-2/h3-6,11-12,14-15,18,22H,7-10H2,1-2H3/t12-,14+,15+,18-,21+/m1/s1
InChIKeyPXVFCFIYPGUUNJ-KDNYDQBGSA-N
MW368.43 g/mol
LogP2.22
Rot. Bonds1

About methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate

methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate (PubChem CID 162954019) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate
PubChem CID162954019
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(Nc5ccccc5C4=O)[C@H]3C[C@H]12
InChIInChI=1S/C21H24N2O4/c1-12-15-10-23-8-7-21(19(24)13-5-3-4-6-17(13)22-21)18(23)9-14(15)16(11-27-12)20(25)26-2/h3-6,11-12,14-15,18,22H,7-10H2,1-2H3/t12-,14+,15+,18-,21+/m1/s1
InChIKeyPXVFCFIYPGUUNJ-KDNYDQBGSA-N
XLogP2.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-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

Related Compounds

methyl (1R,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 129416161
methyl (10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 5319855
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
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
methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 6571628
methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 163018905
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate
CID 153284539
methyl (15R,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
CID 682644
methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
CID 57410768
CID 173113338
CID 173113338
magnesium;dioxido(oxo)silane;methyl (15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
CID 88673819

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate?
The IUPAC name of methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate (CID 162954019) is methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate is COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(Nc5ccccc5C4=O)[C@H]3C[C@H]12.
What is the InChIKey of methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate?
The InChIKey is PXVFCFIYPGUUNJ-KDNYDQBGSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-12-15-10-23-8-7-21(19(24)13-5-3-4-6-17(13)22-21)18(23)9-14(15)16(11-27-12)20(25)26-2/h3-6,11-12,14-15,18,22H,7-10H2,1-2H3/t12-,14+,15+,18-,21+/m1/s1.
What are the key properties of methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate?
methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate is sourced from PubChem (CID 162954019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).