2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one

C34H44N6O4 — CID 167231350

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-(oxolan-3-ylmethyl)piperazin-1-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-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231350) has the molecular formula C34H44N6O4 and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-(oxolan-3-ylmethyl)piperazin-1-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-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167231350
• Molecular Formula: C34H44N6O4
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.34
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(CC6CCOC6)CC5)cc4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C34H44N6O4/c1-43-31-20-29(6-7-30(31)27(21-35)22-36)40-14-11-34(33(40)42)9-12-39(13-10-34)32(41)26-2-4-28(5-3-26)38-17-15-37(16-18-38)23-25-8-19-44-24-25/h2-7,20-22,25,35H,8-19,23-24,36H2,1H3/b27-22+,35-21+
• InChIKey: OYACPTQMSGCYID-SIVSNCOWSA-N
• XLogP: 3.46
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	3.46
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-[4-(oxolan-3-ylmethyl)piperazin-1-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-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 167231350) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-(oxolan-3-ylmethyl)piperazin-1-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-[4-(oxolan-3-ylmethyl)piperazin-1-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-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(CC6CCOC6)CC5)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-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is OYACPTQMSGCYID-SIVSNCOWSA-N. The full InChI is InChI=1S/C34H44N6O4/c1-43-31-20-29(6-7-30(31)27(21-35)22-36)40-14-11-34(33(40)42)9-12-39(13-10-34)32(41)26-2-4-28(5-3-26)38-17-15-37(16-18-38)23-25-8-19-44-24-25/h2-7,20-22,25,35H,8-19,23-24,36H2,1H3/b27-22+,35-21+.

What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-(oxolan-3-ylmethyl)piperazin-1-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-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 600.76 g/mol, XLogP of 3.46, 8 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-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).