[(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium

C38H48N7O3+ — CID 142585046

About [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium

[(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium (PubChem CID 142585046) has the molecular formula C38H48N7O3+ and a molecular weight of 650.85 g/mol. Its IUPAC name is [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium
• PubChem CID: 142585046
• Molecular Formula: C38H48N7O3+
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.38
• IUPAC Name: [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium
• SMILES: COc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6ccc(N(C)C)cc6)CC5)cc4)CC3)C2=O)ccc1/C(C=[NH2+])=C/N
• InChI: InChI=1S/C38H47N7O3/c1-41(2)31-8-4-28(5-9-31)27-42-20-22-43(23-21-42)32-10-6-29(7-11-32)36(46)44-17-14-38(15-18-44)16-19-45(37(38)47)33-12-13-34(30(25-39)26-40)35(24-33)48-3/h4-13,24-26,39H,14-23,27,40H2,1-3H3/p+1/b30-26+,39-25?
• InChIKey: JYANNMUKLXUHDZ-ATZSROBWSA-O
• XLogP: 2.87
• TPSA: 111.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium?

The IUPAC name of [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium (CID 142585046) is [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium.

What is the SMILES notation for [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium?

The canonical SMILES for [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium is COc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6ccc(N(C)C)cc6)CC5)cc4)CC3)C2=O)ccc1/C(C=[NH2+])=C/N.

What is the InChIKey of [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium?

The InChIKey is JYANNMUKLXUHDZ-ATZSROBWSA-O. The full InChI is InChI=1S/C38H47N7O3/c1-41(2)31-8-4-28(5-9-31)27-42-20-22-43(23-21-42)32-10-6-29(7-11-32)36(46)44-17-14-38(15-18-44)16-19-45(37(38)47)33-12-13-34(30(25-39)26-40)35(24-33)48-3/h4-13,24-26,39H,14-23,27,40H2,1-3H3/p+1/b30-26+,39-25?.

What are the key properties of [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium?

[(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium has a molecular weight of 650.85 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium is sourced from PubChem (CID 142585046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).