[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate

C39H51N3O5Si — CID 87066265

IUPAC[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCc1cc(CO[Si](C)(C)C(C)(C)C)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)N3C)c1
InChIInChI=1S/C39H51N3O5Si/c1-25-20-27(24-45-48(6,7)39(2,3)4)17-19-31(25)40-35(43)15-11-12-26-16-18-30(28-13-9-8-10-14-28)32(21-26)41-38(44)46-29-22-33-36-37(47-36)34(23-29)42(33)5/h8-10,13-14,16-21,29,33-34,36-37H,11-12,15,22-24H2,1-7H3,(H,40,43)(H,41,44)/t29?,33-,34+,36-,37+
InChIKeyUUHXSWOLHYUEHD-URCNPGRFSA-N
MW669.94 g/mol
LogP8.31
Rot. Bonds11

About [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate

[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 87066265) has the molecular formula C39H51N3O5Si and a molecular weight of 669.94 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID87066265
Molecular FormulaC39H51N3O5Si
Molecular Weight669.94 g/mol
Exact Mass669.36
IUPAC Name[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCc1cc(CO[Si](C)(C)C(C)(C)C)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)N3C)c1
InChIInChI=1S/C39H51N3O5Si/c1-25-20-27(24-45-48(6,7)39(2,3)4)17-19-31(25)40-35(43)15-11-12-26-16-18-30(28-13-9-8-10-14-28)32(21-26)41-38(44)46-29-22-33-36-37(47-36)34(23-29)42(33)5/h8-10,13-14,16-21,29,33-34,36-37H,11-12,15,22-24H2,1-7H3,(H,40,43)(H,41,44)/t29?,33-,34+,36-,37+
InChIKeyUUHXSWOLHYUEHD-URCNPGRFSA-N
XLogP8.31
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.94
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The IUPAC name of [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 87066265) is [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The canonical SMILES for [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is Cc1cc(CO[Si](C)(C)C(C)(C)C)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)N3C)c1.
What is the InChIKey of [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is UUHXSWOLHYUEHD-URCNPGRFSA-N. The full InChI is InChI=1S/C39H51N3O5Si/c1-25-20-27(24-45-48(6,7)39(2,3)4)17-19-31(25)40-35(43)15-11-12-26-16-18-30(28-13-9-8-10-14-28)32(21-26)41-38(44)46-29-22-33-36-37(47-36)34(23-29)42(33)5/h8-10,13-14,16-21,29,33-34,36-37H,11-12,15,22-24H2,1-7H3,(H,40,43)(H,41,44)/t29?,33-,34+,36-,37+.
What are the key properties of [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 669.94 g/mol, XLogP of 8.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 87066265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).