2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C35H41Cl2N5O4 — CID 46226557

IUPAC2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1[C@@H](C(=O)OCc1cn(CCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/m1/s1
InChIKeyLLOHGZFZQFVZTC-JLZXWRJPSA-N
MW666.65 g/mol
LogP5.70
Rot. Bonds9

About 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46226557) has the molecular formula C35H41Cl2N5O4 and a molecular weight of 666.65 g/mol. Its IUPAC name is 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46226557
Molecular FormulaC35H41Cl2N5O4
Molecular Weight666.65 g/mol
Exact Mass665.25
IUPAC Name2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1[C@@H](C(=O)OCc1cn(CCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/m1/s1
InChIKeyLLOHGZFZQFVZTC-JLZXWRJPSA-N
XLogP5.70
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.65
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46226557) is 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CCC1[C@@H](C(=O)OCc1cn(CCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is LLOHGZFZQFVZTC-JLZXWRJPSA-N. The full InChI is InChI=1S/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/m1/s1.
What are the key properties of 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 666.65 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxymethyl]triazol-1-yl]ethyl (2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46226557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).