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

C34H43N3O3 — CID 70115526

IUPAC(3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CN2CC[C@H]1[C@H](NCc1cc(OC)ccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43N3O3/c1-5-36(6-2)34(38)29-23-37-20-19-28(29)32(35-22-26-21-27(39-3)17-18-30(26)40-4)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+/m1/s1
InChIKeyBXCXPWYLAUEXBY-CLGPCEASSA-N
MW541.74 g/mol
LogP5.18
Rot. Bonds11

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

(3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 70115526) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is (3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID70115526
Molecular FormulaC34H43N3O3
Molecular Weight541.74 g/mol
Exact Mass541.33
IUPAC Name(3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CN2CC[C@H]1[C@H](NCc1cc(OC)ccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43N3O3/c1-5-36(6-2)34(38)29-23-37-20-19-28(29)32(35-22-26-21-27(39-3)17-18-30(26)40-4)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+/m1/s1
InChIKeyBXCXPWYLAUEXBY-CLGPCEASSA-N
XLogP5.18
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70116551
(3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
CID 70115477
(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 139622231
6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
CID 67912564
(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
(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57051463
6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 142632743
2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride
CID 67767067
(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57200918
(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 57035720
(3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 23375987
N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 23373742

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 70115526) is (3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CCN(CC)C(=O)[C@H]1CN2CC[C@H]1[C@H](NCc1cc(OC)ccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is BXCXPWYLAUEXBY-CLGPCEASSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-5-36(6-2)34(38)29-23-37-20-19-28(29)32(35-22-26-21-27(39-3)17-18-30(26)40-4)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+/m1/s1.
What are the key properties of (3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 541.74 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 70115526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).