3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one

C31H35N5O3 — CID 118619960

About 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one

3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one (PubChem CID 118619960) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 118619960
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
• SMILES: Cn1cc(C2(C3=NC4(CCOCC4)C(=O)N3CC3CN(C(=O)C4CC4)C3)C=CC(c3ccccc3)=CC2)cn1
• InChI: InChI=1S/C31H35N5O3/c1-34-21-26(17-32-34)30(11-9-24(10-12-30)23-5-3-2-4-6-23)28-33-31(13-15-39-16-14-31)29(38)36(28)20-22-18-35(19-22)27(37)25-7-8-25/h2-6,9-11,17,21-22,25H,7-8,12-16,18-20H2,1H3
• InChIKey: ATYXNPBTOXRLBI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 80.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one (CID 118619960) is 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one is Cn1cc(C2(C3=NC4(CCOCC4)C(=O)N3CC3CN(C(=O)C4CC4)C3)C=CC(c3ccccc3)=CC2)cn1.

What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one?

The InChIKey is ATYXNPBTOXRLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-34-21-26(17-32-34)30(11-9-24(10-12-30)23-5-3-2-4-6-23)28-33-31(13-15-39-16-14-31)29(38)36(28)20-22-18-35(19-22)27(37)25-7-8-25/h2-6,9-11,17,21-22,25H,7-8,12-16,18-20H2,1H3.

What are the key properties of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one?

3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one has a molecular weight of 525.65 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-2-[1-(1-methylpyrazol-4-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118619960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).