[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

C21H28N4O2 — CID 45209753

About [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 45209753) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

• Compound Name: [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
• PubChem CID: 45209753
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
• SMILES: COc1cccc(CN2CCCC3(CCN(C(=O)c4cn[nH]c4C)C3)C2)c1
• InChI: InChI=1S/C21H28N4O2/c1-16-19(12-22-23-16)20(26)25-10-8-21(15-25)7-4-9-24(14-21)13-17-5-3-6-18(11-17)27-2/h3,5-6,11-12H,4,7-10,13-15H2,1-2H3,(H,22,23)
• InChIKey: VNFDGUFVMQYKNI-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The IUPAC name of [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (CID 45209753) is [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

What is the SMILES notation for [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The canonical SMILES for [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is COc1cccc(CN2CCCC3(CCN(C(=O)c4cn[nH]c4C)C3)C2)c1.

What is the InChIKey of [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The InChIKey is VNFDGUFVMQYKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-19(12-22-23-16)20(26)25-10-8-21(15-25)7-4-9-24(14-21)13-17-5-3-6-18(11-17)27-2/h3,5-6,11-12H,4,7-10,13-15H2,1-2H3,(H,22,23).

What are the key properties of [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 368.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 45209753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).