3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C44H52ClN7O4 — CID 172630255

About 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 172630255) has the molecular formula C44H52ClN7O4 and a molecular weight of 778.40 g/mol. Its IUPAC name is 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 172630255
• Molecular Formula: C44H52ClN7O4
• Molecular Weight: 778.40 g/mol
• Exact Mass: 777.38
• IUPAC Name: 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: N/C=C(\C=C(/N)c1ccccc1O)N1CCC(C(=O)N2CC3(CN(CC4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)C3)C2)(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C44H52ClN7O4/c45-33-5-3-4-32(22-33)44(16-20-51(21-17-44)35(24-46)23-38(47)37-6-1-2-7-39(37)53)42(56)52-28-43(29-52)26-49(27-43)25-30-14-18-50(19-15-30)34-10-8-31(9-11-34)36-12-13-40(54)48-41(36)55/h1-11,22-24,30,36,53H,12-21,25-29,46-47H2,(H,48,54,55)/b35-24+,38-23-
• InChIKey: FTMDHPVLBNNHBS-CBNQLFCBSA-N
• XLogP: 4.76
• TPSA: 148.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.40
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 172630255) is 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is N/C=C(\C=C(/N)c1ccccc1O)N1CCC(C(=O)N2CC3(CN(CC4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)C3)C2)(c2cccc(Cl)c2)CC1.

What is the InChIKey of 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is FTMDHPVLBNNHBS-CBNQLFCBSA-N. The full InChI is InChI=1S/C44H52ClN7O4/c45-33-5-3-4-32(22-33)44(16-20-51(21-17-44)35(24-46)23-38(47)37-6-1-2-7-39(37)53)42(56)52-28-43(29-52)26-49(27-43)25-30-14-18-50(19-15-30)34-10-8-31(9-11-34)36-12-13-40(54)48-41(36)55/h1-11,22-24,30,36,53H,12-21,25-29,46-47H2,(H,48,54,55)/b35-24+,38-23-.

What are the key properties of 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 778.40 g/mol, XLogP of 4.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[2-[4-(3-chlorophenyl)-1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 172630255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).