7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C96H86N6O12 — CID 167320136

IUPAC7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCC(C)CC(C(=O)N1CCN(CCO)CC1)N1C(=O)c2cc(Oc3ccc(-c4ccccc4)cc3)c3c4c(Oc5ccc(-c6ccccc6)cc5)cc5c6c(cc(Oc7ccc(-c8ccccc8)cc7)c(c7c(Oc8ccc(-c9ccccc9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)N1CCN(CCO)CC1)C5=O
InChIInChI=1S/C96H86N6O12/c1-59(2)53-77(95(109)99-45-41-97(42-46-99)49-51-103)101-91(105)73-55-79(111-69-33-25-65(26-34-69)61-17-9-5-10-18-61)85-87-81(113-71-37-29-67(30-38-71)63-21-13-7-14-22-63)57-75-84-76(94(108)102(93(75)107)78(54-60(3)4)96(110)100-47-43-98(44-48-100)50-52-104)58-82(114-72-39-31-68(32-40-72)64-23-15-8-16-24-64)88(90(84)87)86-80(56-74(92(101)106)83(73)89(85)86)112-70-35-27-66(28-36-70)62-19-11-6-12-20-62/h5-40,55-60,77-78,103-104H,41-54H2,1-4H3
InChIKeyYHLRXEPTYBWPDJ-UHFFFAOYSA-N
MW1515.77 g/mol
LogP17.87
Rot. Bonds24

About 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 167320136) has the molecular formula C96H86N6O12 and a molecular weight of 1515.77 g/mol. Its IUPAC name is 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
PubChem CID167320136
Molecular FormulaC96H86N6O12
Molecular Weight1515.77 g/mol
Exact Mass1514.63
IUPAC Name7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCC(C)CC(C(=O)N1CCN(CCO)CC1)N1C(=O)c2cc(Oc3ccc(-c4ccccc4)cc3)c3c4c(Oc5ccc(-c6ccccc6)cc5)cc5c6c(cc(Oc7ccc(-c8ccccc8)cc7)c(c7c(Oc8ccc(-c9ccccc9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)N1CCN(CCO)CC1)C5=O
InChIInChI=1S/C96H86N6O12/c1-59(2)53-77(95(109)99-45-41-97(42-46-99)49-51-103)101-91(105)73-55-79(111-69-33-25-65(26-34-69)61-17-9-5-10-18-61)85-87-81(113-71-37-29-67(30-38-71)63-21-13-7-14-22-63)57-75-84-76(94(108)102(93(75)107)78(54-60(3)4)96(110)100-47-43-98(44-48-100)50-52-104)58-82(114-72-39-31-68(32-40-72)64-23-15-8-16-24-64)88(90(84)87)86-80(56-74(92(101)106)83(73)89(85)86)112-70-35-27-66(28-36-70)62-19-11-6-12-20-62/h5-40,55-60,77-78,103-104H,41-54H2,1-4H3
InChIKeyYHLRXEPTYBWPDJ-UHFFFAOYSA-N
XLogP17.87
TPSA199.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.77
LogP ≤ 517.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

2-[4-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]piperazin-1-yl]ethyl 2-methylpropanoate
CID 167210994
2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate
CID 166049877
2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-fluorophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate
CID 166050255
2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid
CID 166049274
2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate
CID 166049616
2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167514
2-[18-(1-anilino-4-methyl-1-oxopentan-2-yl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methyl-N-phenylpentanamide
CID 167320106
2-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]isoindole-1,3-dione
CID 740431
4-methyl-2-[18-[4-methyl-1-(oxiran-2-ylmethylamino)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-(oxiran-2-ylmethyl)pentanamide
CID 166050072
2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione
CID 108759645
4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate
CID 166049848
2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 118729481

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 167320136) is 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CC(C)CC(C(=O)N1CCN(CCO)CC1)N1C(=O)c2cc(Oc3ccc(-c4ccccc4)cc3)c3c4c(Oc5ccc(-c6ccccc6)cc5)cc5c6c(cc(Oc7ccc(-c8ccccc8)cc7)c(c7c(Oc8ccc(-c9ccccc9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)N1CCN(CCO)CC1)C5=O.
What is the InChIKey of 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The InChIKey is YHLRXEPTYBWPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H86N6O12/c1-59(2)53-77(95(109)99-45-41-97(42-46-99)49-51-103)101-91(105)73-55-79(111-69-33-25-65(26-34-69)61-17-9-5-10-18-61)85-87-81(113-71-37-29-67(30-38-71)63-21-13-7-14-22-63)57-75-84-76(94(108)102(93(75)107)78(54-60(3)4)96(110)100-47-43-98(44-48-100)50-52-104)58-82(114-72-39-31-68(32-40-72)64-23-15-8-16-24-64)88(90(84)87)86-80(56-74(92(101)106)83(73)89(85)86)112-70-35-27-66(28-36-70)62-19-11-6-12-20-62/h5-40,55-60,77-78,103-104H,41-54H2,1-4H3.
What are the key properties of 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1515.77 g/mol, XLogP of 17.87, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 167320136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).