(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C23H32N4O — CID 72882613

About (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72882613) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

• Compound Name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• PubChem CID: 72882613
• Molecular Formula: C23H32N4O
• Molecular Weight: 380.54 g/mol
• Exact Mass: 380.26
• IUPAC Name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• SMILES: C=CCn1ncc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccc(OC)cc2)C3)c1C
• InChI: InChI=1S/C23H32N4O/c1-4-11-27-18(2)21(12-24-27)16-26-15-20-5-8-22(26)17-25(14-20)13-19-6-9-23(28-3)10-7-19/h4,6-7,9-10,12,20,22H,1,5,8,11,13-17H2,2-3H3/t20-,22+/m0/s1
• InChIKey: FIEJRHOQUZDWLY-RBBKRZOGSA-N
• XLogP: 3.48
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.54
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?

The IUPAC name of (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 72882613) is (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

What is the SMILES notation for (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?

The canonical SMILES for (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is C=CCn1ncc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccc(OC)cc2)C3)c1C.

What is the InChIKey of (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?

The InChIKey is FIEJRHOQUZDWLY-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H32N4O/c1-4-11-27-18(2)21(12-24-27)16-26-15-20-5-8-22(26)17-25(14-20)13-19-6-9-23(28-3)10-7-19/h4,6-7,9-10,12,20,22H,1,5,8,11,13-17H2,2-3H3/t20-,22+/m0/s1.

What are the key properties of (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?

(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 380.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72882613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).