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

C33H42Cl3N3O2 — CID 70115477

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

(3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride (PubChem CID 70115477) has the molecular formula C33H42Cl3N3O2 and a molecular weight of 619.08 g/mol. Its IUPAC name is (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
• PubChem CID: 70115477
• Molecular Formula: C33H42Cl3N3O2
• Molecular Weight: 619.08 g/mol
• Exact Mass: 617.23
• IUPAC Name: (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
• SMILES: CCN(CC)C(=O)[C@H]1CN2CC[C@@H]1[C@H](NCc1cc(Cl)ccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C33H40ClN3O2.2ClH/c1-4-36(5-2)33(38)28-22-37-19-18-27(28)31(35-21-25-20-26(34)16-17-29(25)39-3)32(37)30(23-12-8-6-9-13-23)24-14-10-7-11-15-24;;/h6-17,20,27-28,30-32,35H,4-5,18-19,21-22H2,1-3H3;2*1H/t27-,28-,31-,32-;;/m0../s1
• InChIKey: LNPXHCYKHDTEOG-WABDGIBSSA-N
• XLogP: 6.67
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.08
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride?

The IUPAC name of (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) is (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride.

What is the SMILES notation for (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride?

The canonical SMILES for (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride is CCN(CC)C(=O)[C@H]1CN2CC[C@@H]1[C@H](NCc1cc(Cl)ccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1.Cl.Cl.

What is the InChIKey of (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride?

The InChIKey is LNPXHCYKHDTEOG-WABDGIBSSA-N. The full InChI is InChI=1S/C33H40ClN3O2.2ClH/c1-4-36(5-2)33(38)28-22-37-19-18-27(28)31(35-21-25-20-26(34)16-17-29(25)39-3)32(37)30(23-12-8-6-9-13-23)24-14-10-7-11-15-24;;/h6-17,20,27-28,30-32,35H,4-5,18-19,21-22H2,1-3H3;2*1H/t27-,28-,31-,32-;;/m0../s1.

What are the key properties of (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride?

(3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride has a molecular weight of 619.08 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 70115477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).