(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide

C31H38N4O4S — CID 57035720

About (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 57035720) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 57035720
• Molecular Formula: C31H38N4O4S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.26
• IUPAC Name: (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: COc1ccc(N(C)S(C)(=O)=O)cc1CN[C@H]1[C@H]2CCN(C[C@@H]2C(N)=O)[C@H]1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H38N4O4S/c1-34(40(3,37)38)24-14-15-27(39-2)23(18-24)19-33-29-25-16-17-35(20-26(25)31(32)36)30(29)28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18,25-26,28-30,33H,16-17,19-20H2,1-3H3,(H2,32,36)/t25-,26-,29-,30-/m0/s1
• InChIKey: PYTPPWGWTOINRB-ATACATFBSA-N
• XLogP: 3.19
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (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) is (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccc(N(C)S(C)(=O)=O)cc1CN[C@H]1[C@H]2CCN(C[C@@H]2C(N)=O)[C@H]1C(c1ccccc1)c1ccccc1.

What is the InChIKey of (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is PYTPPWGWTOINRB-ATACATFBSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-34(40(3,37)38)24-14-15-27(39-2)23(18-24)19-33-29-25-16-17-35(20-26(25)31(32)36)30(29)28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18,25-26,28-30,33H,16-17,19-20H2,1-3H3,(H2,32,36)/t25-,26-,29-,30-/m0/s1.

What are the key properties of (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 57035720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).