(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C22H31N5O2 — CID 142556060

About (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 142556060) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

• Compound Name: (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• PubChem CID: 142556060
• Molecular Formula: C22H31N5O2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.25
• IUPAC Name: (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• SMILES: CCOc1ccc(N2C[C@H]3CN(C(=O)Nc4cc(C)[nH]n4)CC2C(C)(C)C3)cc1
• InChI: InChI=1S/C22H31N5O2/c1-5-29-18-8-6-17(7-9-18)27-13-16-11-22(3,4)19(27)14-26(12-16)21(28)23-20-10-15(2)24-25-20/h6-10,16,19H,5,11-14H2,1-4H3,(H2,23,24,25,28)/t16-,19?/m1/s1
• InChIKey: IWYKFUBKGCMJIA-VTBWFHPJSA-N
• XLogP: 3.89
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?

The IUPAC name of (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 142556060) is (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

What is the SMILES notation for (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?

The canonical SMILES for (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CCOc1ccc(N2C[C@H]3CN(C(=O)Nc4cc(C)[nH]n4)CC2C(C)(C)C3)cc1.

What is the InChIKey of (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?

The InChIKey is IWYKFUBKGCMJIA-VTBWFHPJSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-29-18-8-6-17(7-9-18)27-13-16-11-22(3,4)19(27)14-26(12-16)21(28)23-20-10-15(2)24-25-20/h6-10,16,19H,5,11-14H2,1-4H3,(H2,23,24,25,28)/t16-,19?/m1/s1.

What are the key properties of (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?

(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 142556060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).