(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid

C20H23NO5 — CID 139038332

IUPAC(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid
SMILESCOc1cc2c(cc1OC)C1=C[C@]3(CCCC[C@H]3C(=O)O)C(=O)N1CC2
InChIInChI=1S/C20H23NO5/c1-25-16-9-12-6-8-21-15(13(12)10-17(16)26-2)11-20(19(21)24)7-4-3-5-14(20)18(22)23/h9-11,14H,3-8H2,1-2H3,(H,22,23)/t14-,20-/m0/s1
InChIKeySXEJTDCRUIJCCA-XOBRGWDASA-N
MW357.41 g/mol
LogP2.70
Rot. Bonds3

About (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid

(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid (PubChem CID 139038332) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid
PubChem CID139038332
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid
SMILESCOc1cc2c(cc1OC)C1=C[C@]3(CCCC[C@H]3C(=O)O)C(=O)N1CC2
InChIInChI=1S/C20H23NO5/c1-25-16-9-12-6-8-21-15(13(12)10-17(16)26-2)11-20(19(21)24)7-4-3-5-14(20)18(22)23/h9-11,14H,3-8H2,1-2H3,(H,22,23)/t14-,20-/m0/s1
InChIKeySXEJTDCRUIJCCA-XOBRGWDASA-N
XLogP2.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid with MolForge

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Related Compounds

2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid
CID 11057471
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
2-(4-fluorophenyl)-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-one
CID 4909570
(13S)-9,10-dimethoxy-3,3-dimethyl-13-phenyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 7678692
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
2-(6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-2-hydroxyacetic acid
CID 10755171
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
dimethyl 10,11-dimethoxy-2-(4-methylphenyl)spiro[7,8-dihydro-2H-azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate
CID 10651424
(2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid
CID 10636610
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
(2E)-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84638800
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401

Frequently Asked Questions

What is the IUPAC name of (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid (CID 139038332) is (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid is COc1cc2c(cc1OC)C1=C[C@]3(CCCC[C@H]3C(=O)O)C(=O)N1CC2.
What is the InChIKey of (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid?
The InChIKey is SXEJTDCRUIJCCA-XOBRGWDASA-N. The full InChI is InChI=1S/C20H23NO5/c1-25-16-9-12-6-8-21-15(13(12)10-17(16)26-2)11-20(19(21)24)7-4-3-5-14(20)18(22)23/h9-11,14H,3-8H2,1-2H3,(H,22,23)/t14-,20-/m0/s1.
What are the key properties of (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid?
(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 139038332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).