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

C35H44N4O3 — CID 139776499

About 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

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 (PubChem CID 139776499) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139776499
• Molecular Formula: C35H44N4O3
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.34
• IUPAC Name: 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
• SMILES: COc1ccc(C(C)C)cc1CNC1C2CCN(C1C(c1ccccc1)c1ccccc1)C(C(C)C(N)=O)C2C(N)=O
• InChI: InChI=1S/C35H44N4O3/c1-21(2)25-15-16-28(42-4)26(19-25)20-38-31-27-17-18-39(32(22(3)34(36)40)30(27)35(37)41)33(31)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,21-22,27,29-33,38H,17-18,20H2,1-4H3,(H2,36,40)(H2,37,41)
• InChIKey: COUGHRWHNQZHGX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 110.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C(C)C)cc1CNC1C2CCN(C1C(c1ccccc1)c1ccccc1)C(C(C)C(N)=O)C2C(N)=O.

What is the InChIKey of 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?

The InChIKey is COUGHRWHNQZHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O3/c1-21(2)25-15-16-28(42-4)26(19-25)20-38-31-27-17-18-39(32(22(3)34(36)40)30(27)35(37)41)33(31)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,21-22,27,29-33,38H,17-18,20H2,1-4H3,(H2,36,40)(H2,37,41).

What are the key properties of 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?

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 has a molecular weight of 568.76 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139776499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).