2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C23H28N6O3 — CID 167231589

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231589) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167231589
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4cc(C)[nH]n4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C23H28N6O3/c1-15-11-19(27-26-15)21(30)28-8-5-23(6-9-28)7-10-29(22(23)31)17-3-4-18(16(13-24)14-25)20(12-17)32-2/h3-4,11-14,24H,5-10,25H2,1-2H3,(H,26,27)/b16-14+,24-13+
• InChIKey: YKUHWHGIZQHMLL-UXHLXTRBSA-N
• XLogP: 2.34
• TPSA: 128.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 167231589) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4cc(C)[nH]n4)CC3)C2=O)cc1OC.

What is the InChIKey of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is YKUHWHGIZQHMLL-UXHLXTRBSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-11-19(27-26-15)21(30)28-8-5-23(6-9-28)7-10-29(22(23)31)17-3-4-18(16(13-24)14-25)20(12-17)32-2/h3-4,11-14,24H,5-10,25H2,1-2H3,(H,26,27)/b16-14+,24-13+.

What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 436.52 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).