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

C35H46N6O3 — CID 167231341

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231341) has the molecular formula C35H46N6O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167231341
• Molecular Formula: C35H46N6O3
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.36
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(4-cyclohexylpiperazin-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(C6CCCCC6)CC5)cc4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C35H46N6O3/c1-44-32-23-30(11-12-31(32)27(24-36)25-37)41-18-15-35(34(41)43)13-16-40(17-14-35)33(42)26-7-9-29(10-8-26)39-21-19-38(20-22-39)28-5-3-2-4-6-28/h7-12,23-25,28,36H,2-6,13-22,37H2,1H3/b27-25+,36-24+
• InChIKey: VBHIDPOIJJEARM-ABKXWKJISA-N
• XLogP: 4.76
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 167231341) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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-cyclohexylpiperazin-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(C6CCCCC6)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-cyclohexylpiperazin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is VBHIDPOIJJEARM-ABKXWKJISA-N. The full InChI is InChI=1S/C35H46N6O3/c1-44-32-23-30(11-12-31(32)27(24-36)25-37)41-18-15-35(34(41)43)13-16-40(17-14-35)33(42)26-7-9-29(10-8-26)39-21-19-38(20-22-39)28-5-3-2-4-6-28/h7-12,23-25,28,36H,2-6,13-22,37H2,1H3/b27-25+,36-24+.

What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 598.79 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-cyclohexylpiperazin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).