N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide

C37H45N7O4S — CID 167231214

About N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide

N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide (PubChem CID 167231214) has the molecular formula C37H45N7O4S and a molecular weight of 683.88 g/mol. Its IUPAC name is N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide
• PubChem CID: 167231214
• Molecular Formula: C37H45N7O4S
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.33
• IUPAC Name: N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6cccc(NS(C)=O)c6)CC5)cc4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C37H45N7O4S/c1-48-34-23-32(10-11-33(34)29(24-38)25-39)44-17-14-37(36(44)46)12-15-43(16-13-37)35(45)28-6-8-31(9-7-28)42-20-18-41(19-21-42)26-27-4-3-5-30(22-27)40-49(2)47/h3-11,22-25,38,40H,12-21,26,39H2,1-2H3/b29-25+,38-24+
• InChIKey: UKYKHIJNFAIRFO-UNYZVAOISA-N
• XLogP: 4.33
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
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 N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide?

The IUPAC name of N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide (CID 167231214) is N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide.

What is the SMILES notation for N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide?

The canonical SMILES for N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6cccc(NS(C)=O)c6)CC5)cc4)CC3)C2=O)cc1OC.

What is the InChIKey of N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide?

The InChIKey is UKYKHIJNFAIRFO-UNYZVAOISA-N. The full InChI is InChI=1S/C37H45N7O4S/c1-48-34-23-32(10-11-33(34)29(24-38)25-39)44-17-14-37(36(44)46)12-15-43(16-13-37)35(45)28-6-8-31(9-7-28)42-20-18-41(19-21-42)26-27-4-3-5-30(22-27)40-49(2)47/h3-11,22-25,38,40H,12-21,26,39H2,1-2H3/b29-25+,38-24+.

What are the key properties of N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide?

N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide has a molecular weight of 683.88 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide is sourced from PubChem (CID 167231214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).