methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate

C21H26N2O4 — CID 139045392

IUPACmethyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
SMILESCOC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(CC[C@]21Nc2ccccc2C1=O)C3
InChIInChI=1S/C21H26N2O4/c1-12(24)15-9-13-10-20(19(26)27-2)17(15)23(11-13)8-7-21(20)18(25)14-5-3-4-6-16(14)22-21/h3-6,12-13,15,17,22,24H,7-11H2,1-2H3/t12-,13+,15+,17-,20+,21+/m0/s1
InChIKeyRDHMPSLUMICWSU-HXCNISCMSA-N
MW370.45 g/mol
LogP1.69
Rot. Bonds2

About methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate

methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate (PubChem CID 139045392) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
PubChem CID139045392
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
SMILESCOC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(CC[C@]21Nc2ccccc2C1=O)C3
InChIInChI=1S/C21H26N2O4/c1-12(24)15-9-13-10-20(19(26)27-2)17(15)23(11-13)8-7-21(20)18(25)14-5-3-4-6-16(14)22-21/h3-6,12-13,15,17,22,24H,7-11H2,1-2H3/t12-,13+,15+,17-,20+,21+/m0/s1
InChIKeyRDHMPSLUMICWSU-HXCNISCMSA-N
XLogP1.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate with MolForge

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Related Compounds

methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
CID 162902068
methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
CID 102121233
methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 171319609
methyl 17-(1,2-dihydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 162980820
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
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 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate
CID 123431796
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 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
CID 134069534
tert-butyl (2S,2'S)-2'-(2-methylpropyl)-3-oxospiro[1H-indole-2,3'-pyrrolidine]-1'-carboxylate
CID 139037486
methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate
CID 139554600
ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate
CID 12848026

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
The IUPAC name of methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate (CID 139045392) is methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate.
What is the SMILES notation for methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
The canonical SMILES for methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate is COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(CC[C@]21Nc2ccccc2C1=O)C3.
What is the InChIKey of methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
The InChIKey is RDHMPSLUMICWSU-HXCNISCMSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-12(24)15-9-13-10-20(19(26)27-2)17(15)23(11-13)8-7-21(20)18(25)14-5-3-4-6-16(14)22-21/h3-6,12-13,15,17,22,24H,7-11H2,1-2H3/t12-,13+,15+,17-,20+,21+/m0/s1.
What are the key properties of methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate is sourced from PubChem (CID 139045392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).