2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

C30H34N6O4 — CID 167231280

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231280) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-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-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167231280
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(-c5noc(C(C)C)n5)cc4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C30H34N6O4/c1-19(2)27-33-26(34-40-27)20-4-6-21(7-5-20)28(37)35-13-10-30(11-14-35)12-15-36(29(30)38)23-8-9-24(22(17-31)18-32)25(16-23)39-3/h4-9,16-19,31H,10-15,32H2,1-3H3/b22-18+,31-17+
• InChIKey: WFHRDBXYIUZYEL-LSDVCQQWSA-N
• XLogP: 4.48
• TPSA: 138.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-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-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 167231280) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-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-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-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-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(-c5noc(C(C)C)n5)cc4)CC3)C2=O)cc1OC.

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

The InChIKey is WFHRDBXYIUZYEL-LSDVCQQWSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-19(2)27-33-26(34-40-27)20-4-6-21(7-5-20)28(37)35-13-10-30(11-14-35)12-15-36(29(30)38)23-8-9-24(22(17-31)18-32)25(16-23)39-3/h4-9,16-19,31H,10-15,32H2,1-3H3/b22-18+,31-17+.

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

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 542.64 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).