(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide

C34H43N3O2S — CID 139622247

IUPAC(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CN2CC[C@@H]1[C@H](NCc1cc(SC)ccc1OC)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43N3O2S/c1-5-36(6-2)34(38)29-23-37-20-19-28(29)32(35-22-26-21-27(40-4)17-18-30(26)39-3)33(37)31(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-18,21,28-29,31-33,35H,5-6,19-20,22-23H2,1-4H3/t28-,29-,32-,33+/m0/s1
InChIKeyPIPKTNPSUGWDJU-JIYSQGDMSA-N
MW557.80 g/mol
LogP5.90
Rot. Bonds11

About (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 139622247) has the molecular formula C34H43N3O2S and a molecular weight of 557.80 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID139622247
Molecular FormulaC34H43N3O2S
Molecular Weight557.80 g/mol
Exact Mass557.31
IUPAC Name(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CN2CC[C@@H]1[C@H](NCc1cc(SC)ccc1OC)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43N3O2S/c1-5-36(6-2)34(38)29-23-37-20-19-28(29)32(35-22-26-21-27(40-4)17-18-30(26)39-3)33(37)31(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-18,21,28-29,31-33,35H,5-6,19-20,22-23H2,1-4H3/t28-,29-,32-,33+/m0/s1
InChIKeyPIPKTNPSUGWDJU-JIYSQGDMSA-N
XLogP5.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 139622247) is (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is CCN(CC)C(=O)[C@H]1CN2CC[C@@H]1[C@H](NCc1cc(SC)ccc1OC)[C@H]2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is PIPKTNPSUGWDJU-JIYSQGDMSA-N. The full InChI is InChI=1S/C34H43N3O2S/c1-5-36(6-2)34(38)29-23-37-20-19-28(29)32(35-22-26-21-27(40-4)17-18-30(26)39-3)33(37)31(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-18,21,28-29,31-33,35H,5-6,19-20,22-23H2,1-4H3/t28-,29-,32-,33+/m0/s1.
What are the key properties of (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 557.80 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 139622247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).