[(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene

C39H55NO4Si — CID 54532452

IUPAC[(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene
SMILESC=C.CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C37H51NO4Si.C2H4/c1-10-11-12-28-14-16-31-34(26-13-18-32-33(21-26)41-23-40-32)25(3)35(36(31)38-28)30-17-15-29(39-7)20-27(30)19-24(2)22-42-43(8,9)37(4,5)6;1-2/h13-18,20-21,24-25,34-35H,10-12,19,22-23H2,1-9H3;1-2H2/t24-,25+,34-,35+;/m0./s1
InChIKeyYXLUREWMVKMJTD-KTOKZTOISA-N
MW629.96 g/mol
LogP10.08
Rot. Bonds11

About [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene

[(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene (PubChem CID 54532452) has the molecular formula C39H55NO4Si and a molecular weight of 629.96 g/mol. Its IUPAC name is [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene.

Molecular Properties

Compound Name[(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene
PubChem CID54532452
Molecular FormulaC39H55NO4Si
Molecular Weight629.96 g/mol
Exact Mass629.39
IUPAC Name[(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene
SMILESC=C.CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C37H51NO4Si.C2H4/c1-10-11-12-28-14-16-31-34(26-13-18-32-33(21-26)41-23-40-32)25(3)35(36(31)38-28)30-17-15-29(39-7)20-27(30)19-24(2)22-42-43(8,9)37(4,5)6;1-2/h13-18,20-21,24-25,34-35H,10-12,19,22-23H2,1-9H3;1-2H2/t24-,25+,34-,35+;/m0./s1
InChIKeyYXLUREWMVKMJTD-KTOKZTOISA-N
XLogP10.08
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.96
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2R)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 124562382
(5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 101344670
[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53474899
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 161348883
(6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 161119956
1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 10117929
1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride
CID 110185118
tert-butyl-[3-[(2R,4R,5S,6S)-2-(4-methoxyphenyl)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propoxy]-dimethylsilane
CID 11732597
(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 101344679
2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile
CID 86752128
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene?
The IUPAC name of [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene (CID 54532452) is [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene.
What is the SMILES notation for [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene?
The canonical SMILES for [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene is C=C.CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene?
The InChIKey is YXLUREWMVKMJTD-KTOKZTOISA-N. The full InChI is InChI=1S/C37H51NO4Si.C2H4/c1-10-11-12-28-14-16-31-34(26-13-18-32-33(21-26)41-23-40-32)25(3)35(36(31)38-28)30-17-15-29(39-7)20-27(30)19-24(2)22-42-43(8,9)37(4,5)6;1-2/h13-18,20-21,24-25,34-35H,10-12,19,22-23H2,1-9H3;1-2H2/t24-,25+,34-,35+;/m0./s1.
What are the key properties of [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene?
[(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene has a molecular weight of 629.96 g/mol, XLogP of 10.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene is sourced from PubChem (CID 54532452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).