benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate

C33H54N2O4Si — CID 10951941

IUPACbenzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
SMILESCC(C)[Si](OCCCC[C@@H]1C=C[C@H](CC(=O)N(C)C)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21)(C(C)C)C(C)C
InChIInChI=1S/C33H54N2O4Si/c1-24(2)40(25(3)4,26(5)6)39-21-13-12-16-28-17-18-29(22-31(36)34(7)8)30-19-20-35(32(28)30)33(37)38-23-27-14-10-9-11-15-27/h9-11,14-15,17-18,24-26,28-30,32H,12-13,16,19-23H2,1-8H3/t28-,29-,30-,32-/m1/s1
InChIKeyBIPXBALQAGSHSZ-PBAMLIMUSA-N
MW570.89 g/mol
LogP7.66
Rot. Bonds13

About benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate

benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate (PubChem CID 10951941) has the molecular formula C33H54N2O4Si and a molecular weight of 570.89 g/mol. Its IUPAC name is benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
PubChem CID10951941
Molecular FormulaC33H54N2O4Si
Molecular Weight570.89 g/mol
Exact Mass570.39
IUPAC Namebenzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
SMILESCC(C)[Si](OCCCC[C@@H]1C=C[C@H](CC(=O)N(C)C)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21)(C(C)C)C(C)C
InChIInChI=1S/C33H54N2O4Si/c1-24(2)40(25(3)4,26(5)6)39-21-13-12-16-28-17-18-29(22-31(36)34(7)8)30-19-20-35(32(28)30)33(37)38-23-27-14-10-9-11-15-27/h9-11,14-15,17-18,24-26,28-30,32H,12-13,16,19-23H2,1-8H3/t28-,29-,30-,32-/m1/s1
InChIKeyBIPXBALQAGSHSZ-PBAMLIMUSA-N
XLogP7.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.89
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate with MolForge

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Related Compounds

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CID 490016
(4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 53391476
tert-butyl (2R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyheptyl]-7-oxo-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
CID 134852791
benzyl (2R,5R)-2-butyl-5-(4-oxoheptyl)pyrrolidine-1-carboxylate
CID 10339327
benzyl (2R,5R)-2-butyl-5-(4-oxobutyl)pyrrolidine-1-carboxylate
CID 10426842
benzyl N-[1-[[1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 53652365
benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-methylcarbamate
CID 54357255
benzyl N-butyl-N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate
CID 54561571
benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate
CID 56633741
7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 57893994
ethyl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 57894064
Benzyl 5-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 66593628

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
The IUPAC name of benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate (CID 10951941) is benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate is CC(C)[Si](OCCCC[C@@H]1C=C[C@H](CC(=O)N(C)C)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21)(C(C)C)C(C)C.
What is the InChIKey of benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
The InChIKey is BIPXBALQAGSHSZ-PBAMLIMUSA-N. The full InChI is InChI=1S/C33H54N2O4Si/c1-24(2)40(25(3)4,26(5)6)39-21-13-12-16-28-17-18-29(22-31(36)34(7)8)30-19-20-35(32(28)30)33(37)38-23-27-14-10-9-11-15-27/h9-11,14-15,17-18,24-26,28-30,32H,12-13,16,19-23H2,1-8H3/t28-,29-,30-,32-/m1/s1.
What are the key properties of benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate has a molecular weight of 570.89 g/mol, XLogP of 7.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4S,7R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-7-[4-tri(propan-2-yl)silyloxybutyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 10951941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).