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

C35H45N3O2 — CID 139622231

IUPAC(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCc1ccc(OC)c(CN[C@H]2[C@H]3CCN(C[C@@H]3C(=O)N(CC)CC)[C@@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H45N3O2/c1-5-25-18-19-31(40-4)28(22-25)23-36-33-29-20-21-38(24-30(29)35(39)37(6-2)7-3)34(33)32(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-19,22,29-30,32-34,36H,5-7,20-21,23-24H2,1-4H3/t29-,30-,33-,34+/m0/s1
InChIKeyBSIRMDWEIOXBSI-DCSZGZOJSA-N
MW539.76 g/mol
LogP5.74
Rot. Bonds11

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

(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 139622231) has the molecular formula C35H45N3O2 and a molecular weight of 539.76 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID139622231
Molecular FormulaC35H45N3O2
Molecular Weight539.76 g/mol
Exact Mass539.35
IUPAC Name(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCc1ccc(OC)c(CN[C@H]2[C@H]3CCN(C[C@@H]3C(=O)N(CC)CC)[C@@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H45N3O2/c1-5-25-18-19-31(40-4)28(22-25)23-36-33-29-20-21-38(24-30(29)35(39)37(6-2)7-3)34(33)32(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-19,22,29-30,32-34,36H,5-7,20-21,23-24H2,1-4H3/t29-,30-,33-,34+/m0/s1
InChIKeyBSIRMDWEIOXBSI-DCSZGZOJSA-N
XLogP5.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)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-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (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) is (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)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-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is CCc1ccc(OC)c(CN[C@H]2[C@H]3CCN(C[C@@H]3C(=O)N(CC)CC)[C@@H]2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is BSIRMDWEIOXBSI-DCSZGZOJSA-N. The full InChI is InChI=1S/C35H45N3O2/c1-5-25-18-19-31(40-4)28(22-25)23-36-33-29-20-21-38(24-30(29)35(39)37(6-2)7-3)34(33)32(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-19,22,29-30,32-34,36H,5-7,20-21,23-24H2,1-4H3/t29-,30-,33-,34+/m0/s1.
What are the key properties of (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 539.76 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 139622231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).