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

C39H50ClN3O6Si — CID 87066277

IUPAC[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3C[C@@H]4[C@H]5O[C@H]5[C@H](C3)N4C)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H50ClN3O6Si/c1-39(2,3)50(6,7)47-23-26-19-29(40)31(22-34(26)46-5)41-35(44)15-11-12-24-16-17-28(25-13-9-8-10-14-25)30(18-24)42-38(45)48-27-20-32-36-37(49-36)33(21-27)43(32)4/h8-10,13-14,16-19,22,27,32-33,36-37H,11-12,15,20-21,23H2,1-7H3,(H,41,44)(H,42,45)/t27?,32-,33+,36-,37+
InChIKeyXKJKUFKWTUKLDD-NTYBPXPVSA-N
MW720.38 g/mol
LogP8.66
Rot. Bonds12

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

[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 87066277) has the molecular formula C39H50ClN3O6Si and a molecular weight of 720.38 g/mol. Its IUPAC name is [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID87066277
Molecular FormulaC39H50ClN3O6Si
Molecular Weight720.38 g/mol
Exact Mass719.32
IUPAC Name[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3C[C@@H]4[C@H]5O[C@H]5[C@H](C3)N4C)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H50ClN3O6Si/c1-39(2,3)50(6,7)47-23-26-19-29(40)31(22-34(26)46-5)41-35(44)15-11-12-24-16-17-28(25-13-9-8-10-14-25)30(18-24)42-38(45)48-27-20-32-36-37(49-36)33(21-27)43(32)4/h8-10,13-14,16-19,22,27,32-33,36-37H,11-12,15,20-21,23H2,1-7H3,(H,41,44)(H,42,45)/t27?,32-,33+,36-,37+
InChIKeyXKJKUFKWTUKLDD-NTYBPXPVSA-N
XLogP8.66
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.38
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597156
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) N-[5-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87138778
[(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
[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66596925
[(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
(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 87138790
[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
CID 66597218
[(1S,2S,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066138
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
CID 87138674
(1-methylpiperidin-4-yl) N-[5-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 142763150
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597362
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87138610

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The IUPAC name of [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 87066277) is [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The canonical SMILES for [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3C[C@@H]4[C@H]5O[C@H]5[C@H](C3)N4C)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is XKJKUFKWTUKLDD-NTYBPXPVSA-N. The full InChI is InChI=1S/C39H50ClN3O6Si/c1-39(2,3)50(6,7)47-23-26-19-29(40)31(22-34(26)46-5)41-35(44)15-11-12-24-16-17-28(25-13-9-8-10-14-25)30(18-24)42-38(45)48-27-20-32-36-37(49-36)33(21-27)43(32)4/h8-10,13-14,16-19,22,27,32-33,36-37H,11-12,15,20-21,23H2,1-7H3,(H,41,44)(H,42,45)/t27?,32-,33+,36-,37+.
What are the key properties of [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 720.38 g/mol, XLogP of 8.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 87066277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).