methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate

C22H26N2O5 — CID 177097880

IUPACmethyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
SMILESCOC(=O)C1C[C@@]2(C(=O)Nc3ccccc32)[C@H]2CC[C@]3(OC)CCC(=O)C[C@@H]3N12
InChIInChI=1S/C22H26N2O5/c1-28-19(26)16-12-22(14-5-3-4-6-15(14)23-20(22)27)17-8-10-21(29-2)9-7-13(25)11-18(21)24(16)17/h3-6,16-18H,7-12H2,1-2H3,(H,23,27)/t16?,17-,18+,21-,22+/m1/s1
InChIKeyQWZGBFMOZMAREV-ZNSGMJNFSA-N
MW398.46 g/mol
LogP1.79
Rot. Bonds2

About methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate

methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate (PubChem CID 177097880) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
PubChem CID177097880
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
SMILESCOC(=O)C1C[C@@]2(C(=O)Nc3ccccc32)[C@H]2CC[C@]3(OC)CCC(=O)C[C@@H]3N12
InChIInChI=1S/C22H26N2O5/c1-28-19(26)16-12-22(14-5-3-4-6-15(14)23-20(22)27)17-8-10-21(29-2)9-7-13(25)11-18(21)24(16)17/h3-6,16-18H,7-12H2,1-2H3,(H,23,27)/t16?,17-,18+,21-,22+/m1/s1
InChIKeyQWZGBFMOZMAREV-ZNSGMJNFSA-N
XLogP1.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate with MolForge

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

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Related Compounds

(3'aS,5'aR,9'aR)-5'a-methoxyspiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-2,8'-dione
CID 146319555
methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 146319528
methyl (2'R,3R,5'R)-2-oxo-5'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 162648038
methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
CID 42506772
1-O'-tert-butyl 2-O'-methyl (2'S,3R,5'R)-2-oxo-5'-(phenylmethoxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 101403103
methyl (3R,5'aR,8'S,9'R,9'aS,10'aS)-8'-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 15109290
methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 141497092
methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate
CID 101146826
methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 129408698
methyl (Z)-3-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-2-methoxyprop-2-enoate
CID 163086039
methyl (1R,4R,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 163040761
(1'R,3S)-N-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
CID 97413025

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?
The IUPAC name of methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate (CID 177097880) is methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate.
What is the SMILES notation for methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?
The canonical SMILES for methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate is COC(=O)C1C[C@@]2(C(=O)Nc3ccccc32)[C@H]2CC[C@]3(OC)CCC(=O)C[C@@H]3N12.
What is the InChIKey of methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?
The InChIKey is QWZGBFMOZMAREV-ZNSGMJNFSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-28-19(26)16-12-22(14-5-3-4-6-15(14)23-20(22)27)17-8-10-21(29-2)9-7-13(25)11-18(21)24(16)17/h3-6,16-18H,7-12H2,1-2H3,(H,23,27)/t16?,17-,18+,21-,22+/m1/s1.
What are the key properties of methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?
methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate is sourced from PubChem (CID 177097880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).