2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride

C34H42ClN3O4 — CID 67767067

About 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride

2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride (PubChem CID 67767067) has the molecular formula C34H42ClN3O4 and a molecular weight of 592.18 g/mol. Its IUPAC name is 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride
• PubChem CID: 67767067
• Molecular Formula: C34H42ClN3O4
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.29
• IUPAC Name: 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride
• SMILES: COc1ccc(C(C)C)cc1CNC1C2CCN(CC2C(=O)NCC(=O)O)C1C(c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C34H41N3O4.ClH/c1-22(2)25-14-15-29(41-3)26(18-25)19-35-32-27-16-17-37(21-28(27)34(40)36-20-30(38)39)33(32)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24;/h4-15,18,22,27-28,31-33,35H,16-17,19-21H2,1-3H3,(H,36,40)(H,38,39);1H
• InChIKey: MWUDJGKLSYANLP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride?

The IUPAC name of 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) is 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride?

The canonical SMILES for 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride is COc1ccc(C(C)C)cc1CNC1C2CCN(CC2C(=O)NCC(=O)O)C1C(c1ccccc1)c1ccccc1.Cl.

What is the InChIKey of 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride?

The InChIKey is MWUDJGKLSYANLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4.ClH/c1-22(2)25-14-15-29(41-3)26(18-25)19-35-32-27-16-17-37(21-28(27)34(40)36-20-30(38)39)33(32)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24;/h4-15,18,22,27-28,31-33,35H,16-17,19-21H2,1-3H3,(H,36,40)(H,38,39);1H.

What are the key properties of 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride?

2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride has a molecular weight of 592.18 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 67767067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).