ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C23H22N2O3S — CID 53253524

IUPACethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]([S@@](=O)c2ccc(C)cc2)[C@H](C#N)[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C23H22N2O3S/c1-3-28-23(26)21-22(29(27)17-10-8-15(2)9-11-17)19(14-24)20-18-7-5-4-6-16(18)12-13-25(20)21/h4-13,19-22H,3H2,1-2H3/t19-,20-,21+,22-,29+/m1/s1
InChIKeyPDSGBZLDPUVQKS-PAFDTYDNSA-N
MW406.51 g/mol
LogP3.58
Rot. Bonds4

About ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 53253524) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID53253524
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Nameethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]([S@@](=O)c2ccc(C)cc2)[C@H](C#N)[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C23H22N2O3S/c1-3-28-23(26)21-22(29(27)17-10-8-15(2)9-11-17)19(14-24)20-18-7-5-4-6-16(18)12-13-25(20)21/h4-13,19-22H,3H2,1-2H3/t19-,20-,21+,22-,29+/m1/s1
InChIKeyPDSGBZLDPUVQKS-PAFDTYDNSA-N
XLogP3.58
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 53255123
ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
CID 6588000
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
(1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 124774207
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
CID 53495328
(1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98450923
ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate
CID 11702474
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 134925382
13,15-dioxo-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 5177392

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 53253524) is ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)[C@@H]1[C@H]([S@@](=O)c2ccc(C)cc2)[C@H](C#N)[C@H]2c3ccccc3C=CN12.
What is the InChIKey of ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is PDSGBZLDPUVQKS-PAFDTYDNSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-3-28-23(26)21-22(29(27)17-10-8-15(2)9-11-17)19(14-24)20-18-7-5-4-6-16(18)12-13-25(20)21/h4-13,19-22H,3H2,1-2H3/t19-,20-,21+,22-,29+/m1/s1.
What are the key properties of ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 53253524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).