(2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide

C34H43N3O2 — CID 70116486

IUPAC(2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCOc1ccc(C(C)C)cc1CN[C@H]1[C@H]2CCN([C@@H](C(=O)N(C)C)C2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43N3O2/c1-23(2)26-16-17-30(39-5)28(20-26)22-35-32-27-18-19-37(29(21-27)34(38)36(3)4)33(32)31(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-17,20,23,27,29,31-33,35H,18-19,21-22H2,1-5H3/t27-,29+,32-,33-/m0/s1
InChIKeyIJRAFPMXXKSPLR-BWWQHCFKSA-N
MW525.74 g/mol
LogP5.66
Rot. Bonds9

About (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide

(2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 70116486) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
PubChem CID70116486
Molecular FormulaC34H43N3O2
Molecular Weight525.74 g/mol
Exact Mass525.34
IUPAC Name(2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCOc1ccc(C(C)C)cc1CN[C@H]1[C@H]2CCN([C@@H](C(=O)N(C)C)C2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43N3O2/c1-23(2)26-16-17-30(39-5)28(20-26)22-35-32-27-18-19-37(29(21-27)34(38)36(3)4)33(32)31(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-17,20,23,27,29,31-33,35H,18-19,21-22H2,1-5H3/t27-,29+,32-,33-/m0/s1
InChIKeyIJRAFPMXXKSPLR-BWWQHCFKSA-N
XLogP5.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 142632743
(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 67653274
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
2-(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 139776499
6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70116551
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
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
(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
2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974854
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57067397

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide (CID 70116486) is (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide is COc1ccc(C(C)C)cc1CN[C@H]1[C@H]2CCN([C@@H](C(=O)N(C)C)C2)[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is IJRAFPMXXKSPLR-BWWQHCFKSA-N. The full InChI is InChI=1S/C34H43N3O2/c1-23(2)26-16-17-30(39-5)28(20-26)22-35-32-27-18-19-37(29(21-27)34(38)36(3)4)33(32)31(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-17,20,23,27,29,31-33,35H,18-19,21-22H2,1-5H3/t27-,29+,32-,33-/m0/s1.
What are the key properties of (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide?
(2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 525.74 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 70116486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).