4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide

C89H121N19O10 — CID 136635908

About 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide

4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 136635908) has the molecular formula C89H121N19O10 and a molecular weight of 1617.07 g/mol. Its IUPAC name is 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 136635908
• Molecular Formula: C89H121N19O10
• Molecular Weight: 1617.07 g/mol
• Exact Mass: 1615.95
• IUPAC Name: 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide
• SMILES: CCN(CC)Cc1ccc(-n2c(C(=O)N(CCN3CCN(C)CC3)CCN(CC)Cc3ccc(-n4c(C(=O)N(CCCN5CCOCC5)CCN(CC)Cc5ccc(-n6c(C(=O)NCCN7CCCC7)nnc6-c6cc(C(C)C)c(O)cc6O)cc5)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)nnc2-c2cc(C(C)C)c(O)cc2O)cc1
• InChI: InChI=1S/C89H121N19O10/c1-12-98(13-2)57-63-19-27-67(28-20-63)108-83(74-53-71(62(9)10)77(111)56-80(74)114)93-96-86(108)89(117)105(46-43-103-39-37-97(11)38-40-103)45-42-100(15-4)59-65-23-29-68(30-24-65)107-82(73-52-70(61(7)8)76(110)55-79(73)113)92-95-85(107)88(116)104(35-18-34-102-47-49-118-50-48-102)44-41-99(14-3)58-64-21-25-66(26-22-64)106-81(72-51-69(60(5)6)75(109)54-78(72)112)91-94-84(106)87(115)90-31-36-101-32-16-17-33-101/h19-30,51-56,60-62,109-114H,12-18,31-50,57-59H2,1-11H3,(H,90,115)
• InChIKey: AJSKFNKMODPNFH-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 315.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1617.07
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide (CID 136635908) is 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide is CCN(CC)Cc1ccc(-n2c(C(=O)N(CCN3CCN(C)CC3)CCN(CC)Cc3ccc(-n4c(C(=O)N(CCCN5CCOCC5)CCN(CC)Cc5ccc(-n6c(C(=O)NCCN7CCCC7)nnc6-c6cc(C(C)C)c(O)cc6O)cc5)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)nnc2-c2cc(C(C)C)c(O)cc2O)cc1.

What is the InChIKey of 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is AJSKFNKMODPNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H121N19O10/c1-12-98(13-2)57-63-19-27-67(28-20-63)108-83(74-53-71(62(9)10)77(111)56-80(74)114)93-96-86(108)89(117)105(46-43-103-39-37-97(11)38-40-103)45-42-100(15-4)59-65-23-29-68(30-24-65)107-82(73-52-70(61(7)8)76(110)55-79(73)113)92-95-85(107)88(116)104(35-18-34-102-47-49-118-50-48-102)44-41-99(14-3)58-64-21-25-66(26-22-64)106-81(72-51-69(60(5)6)75(109)54-78(72)112)91-94-84(106)87(115)90-31-36-101-32-16-17-33-101/h19-30,51-56,60-62,109-114H,12-18,31-50,57-59H2,1-11H3,(H,90,115).

What are the key properties of 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide?

4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1617.07 g/mol, XLogP of 10.60, 38 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136635908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).