2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C90H94N14O8 — CID 159176450

About 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 159176450) has the molecular formula C90H94N14O8 and a molecular weight of 1499.83 g/mol. Its IUPAC name is 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 159176450
• Molecular Formula: C90H94N14O8
• Molecular Weight: 1499.83 g/mol
• Exact Mass: 1498.74
• IUPAC Name: 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: C=C/C=C(\C(=C)c1cn[nH]n1)c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1.C=C1OC(C)=C(COC(=O)c2c(C(C)(C)O)nc(CCC)n2Cc2ccc(-c3ccccc3C3=NCN=N3)cc2)O1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C33H30N4O2.C31H33N5O5.C26H31N5O/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-6-9-26-34-28(31(4,5)38)27(30(37)39-17-25-19(2)40-20(3)41-25)36(26)16-21-12-14-22(15-13-21)23-10-7-8-11-24(23)29-32-18-33-35-29;1-4-6-10-24-28-26(15-7-8-16-26)25(32)31(24)18-20-11-13-21(14-12-20)22(9-5-2)19(3)23-17-27-30-29-23/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);7-8,10-15,38H,3,6,9,16-18H2,1-2,4-5H3;5,9,11-14,17H,2-4,6-8,10,15-16,18H2,1H3,(H,27,29,30)/b;;22-9+
• InChIKey: KMIMNGVIYMAPDP-FPABPQCHSA-N
• XLogP: 18.45
• TPSA: 267.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.83
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 159176450) is 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is C=C/C=C(\C(=C)c1cn[nH]n1)c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1.C=C1OC(C)=C(COC(=O)c2c(C(C)(C)O)nc(CCC)n2Cc2ccc(-c3ccccc3C3=NCN=N3)cc2)O1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is KMIMNGVIYMAPDP-FPABPQCHSA-N. The full InChI is InChI=1S/C33H30N4O2.C31H33N5O5.C26H31N5O/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-6-9-26-34-28(31(4,5)38)27(30(37)39-17-25-19(2)40-20(3)41-25)36(26)16-21-12-14-22(15-13-21)23-10-7-8-11-24(23)29-32-18-33-35-29;1-4-6-10-24-28-26(15-7-8-16-26)25(32)31(24)18-20-11-13-21(14-12-20)22(9-5-2)19(3)23-17-27-30-29-23/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);7-8,10-15,38H,3,6,9,16-18H2,1-2,4-5H3;5,9,11-14,17H,2-4,6-8,10,15-16,18H2,1H3,(H,27,29,30)/b;;22-9+.

What are the key properties of 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 1499.83 g/mol, XLogP of 18.45, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[4-[(3Z)-2-(2H-triazol-4-yl)hexa-1,3,5-trien-3-yl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 159176450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).