(1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one

C28H35NO5Si — CID 102070761

IUPAC(1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@]1(C#Cc3ccccc3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1CC2
InChIInChI=1S/C28H35NO5Si/c1-27(2,3)35(6,7)34-24-25(30)28(15-13-19-11-9-8-10-12-19)21-18-23(33-5)22(32-4)17-20(21)14-16-29(28)26(24)31/h8-12,17-18,24-25,30H,14,16H2,1-7H3/t24-,25-,28-/m1/s1
InChIKeyBQTOWSWYGUZDGX-INNMJMHTSA-N
MW493.68 g/mol
LogP4.10
Rot. Bonds4

About (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one

(1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 102070761) has the molecular formula C28H35NO5Si and a molecular weight of 493.68 g/mol. Its IUPAC name is (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
PubChem CID102070761
Molecular FormulaC28H35NO5Si
Molecular Weight493.68 g/mol
Exact Mass493.23
IUPAC Name(1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@]1(C#Cc3ccccc3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1CC2
InChIInChI=1S/C28H35NO5Si/c1-27(2,3)35(6,7)34-24-25(30)28(15-13-19-11-9-8-10-12-19)21-18-23(33-5)22(32-4)17-20(21)14-16-29(28)26(24)31/h8-12,17-18,24-25,30H,14,16H2,1-7H3/t24-,25-,28-/m1/s1
InChIKeyBQTOWSWYGUZDGX-INNMJMHTSA-N
XLogP4.10
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione
CID 101134435
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
tert-butyl-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)oxy]-dimethylsilane
CID 139809790
(1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 102367798
(1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one
CID 10670080
3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile
CID 72777048
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
CID 11793180
(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7327784
3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one
CID 90910801
[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydroisoquinolin-1-yl]methanol
CID 11180333

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (CID 102070761) is (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is COc1cc2c(cc1OC)[C@]1(C#Cc3ccccc3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N1CC2.
What is the InChIKey of (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is BQTOWSWYGUZDGX-INNMJMHTSA-N. The full InChI is InChI=1S/C28H35NO5Si/c1-27(2,3)35(6,7)34-24-25(30)28(15-13-19-11-9-8-10-12-19)21-18-23(33-5)22(32-4)17-20(21)14-16-29(28)26(24)31/h8-12,17-18,24-25,30H,14,16H2,1-7H3/t24-,25-,28-/m1/s1.
What are the key properties of (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
(1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 493.68 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 102070761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).