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

C42H51N3O5Si — CID 87138789

IUPAC[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCN1[C@@H]2CC(OC(=O)Nc3ccc(CCCC(=O)Nc4ccc5c(CO[Si](C)(C)C(C)(C)C)cccc5c4)cc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C42H51N3O5Si/c1-42(2,3)51(5,6)48-26-30-16-11-15-29-23-31(19-20-33(29)30)43-38(46)17-10-12-27-18-21-35(34(22-27)28-13-8-7-9-14-28)44-41(47)49-32-24-36-39-40(50-39)37(25-32)45(36)4/h7-9,11,13-16,18-23,32,36-37,39-40H,10,12,17,24-26H2,1-6H3,(H,43,46)(H,44,47)/t32?,36-,37+,39-,40+
InChIKeyLBTXVDUOHFNCGL-JIZYNAIQSA-N
MW705.97 g/mol
LogP9.15
Rot. Bonds11

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

[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 87138789) has the molecular formula C42H51N3O5Si and a molecular weight of 705.97 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-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-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-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID87138789
Molecular FormulaC42H51N3O5Si
Molecular Weight705.97 g/mol
Exact Mass705.36
IUPAC Name[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCN1[C@@H]2CC(OC(=O)Nc3ccc(CCCC(=O)Nc4ccc5c(CO[Si](C)(C)C(C)(C)C)cccc5c4)cc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C42H51N3O5Si/c1-42(2,3)51(5,6)48-26-30-16-11-15-29-23-31(19-20-33(29)30)43-38(46)17-10-12-27-18-21-35(34(22-27)28-13-8-7-9-14-28)44-41(47)49-32-24-36-39-40(50-39)37(25-32)45(36)4/h7-9,11,13-16,18-23,32,36-37,39-40H,10,12,17,24-26H2,1-6H3,(H,43,46)(H,44,47)/t32?,36-,37+,39-,40+
InChIKeyLBTXVDUOHFNCGL-JIZYNAIQSA-N
XLogP9.15
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.97
LogP ≤ 59.15
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-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-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-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 87138789) is [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-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-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-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-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate is CN1[C@@H]2CC(OC(=O)Nc3ccc(CCCC(=O)Nc4ccc5c(CO[Si](C)(C)C(C)(C)C)cccc5c4)cc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is LBTXVDUOHFNCGL-JIZYNAIQSA-N. The full InChI is InChI=1S/C42H51N3O5Si/c1-42(2,3)51(5,6)48-26-30-16-11-15-29-23-31(19-20-33(29)30)43-38(46)17-10-12-27-18-21-35(34(22-27)28-13-8-7-9-14-28)44-41(47)49-32-24-36-39-40(50-39)37(25-32)45(36)4/h7-9,11,13-16,18-23,32,36-37,39-40H,10,12,17,24-26H2,1-6H3,(H,43,46)(H,44,47)/t32?,36-,37+,39-,40+.
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-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 705.97 g/mol, XLogP of 9.15, 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-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 87138789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).