7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate

C66H78N6O9-2 — CID 162286681

IUPAC7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate
SMILESCCCN(CCC)c1ccc(C)c(O)c1.CCCN(CCOCC(C)=O)c1ccc(C2=C([O-])C(C)C2[O-])cc1.Cc1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(C)cc(c1)C(=O)NCc1ccc(cc1)CNC2=O
InChIInChI=1S/C34H32N4O4.C19H26NO4.C13H21NO/c1-21-11-27-15-28(12-21)32(40)36-18-24-5-9-26(10-6-24)20-38-34(42)30-14-22(2)13-29(16-30)33(41)37-19-25-7-3-23(4-8-25)17-35-31(27)39;1-4-9-20(10-11-24-12-13(2)21)16-7-5-15(6-8-16)17-18(22)14(3)19(17)23;1-4-8-14(9-5-2)12-7-6-11(3)13(15)10-12/h3-16H,17-20H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42);5-8,14,18,23H,4,9-12H2,1-3H3;6-7,10,15H,4-5,8-9H2,1-3H3/q;-1;/p-1
InChIKeyDZYLJXDVOSQHFG-UHFFFAOYSA-M
MW1099.38 g/mol
LogP8.62
Rot. Bonds14

About 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate

7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate (PubChem CID 162286681) has the molecular formula C66H78N6O9-2 and a molecular weight of 1099.38 g/mol. Its IUPAC name is 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate.

Molecular Properties

Compound Name7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate
PubChem CID162286681
Molecular FormulaC66H78N6O9-2
Molecular Weight1099.38 g/mol
Exact Mass1098.58
IUPAC Name7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate
SMILESCCCN(CCC)c1ccc(C)c(O)c1.CCCN(CCOCC(C)=O)c1ccc(C2=C([O-])C(C)C2[O-])cc1.Cc1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(C)cc(c1)C(=O)NCc1ccc(cc1)CNC2=O
InChIInChI=1S/C34H32N4O4.C19H26NO4.C13H21NO/c1-21-11-27-15-28(12-21)32(40)36-18-24-5-9-26(10-6-24)20-38-34(42)30-14-22(2)13-29(16-30)33(41)37-19-25-7-3-23(4-8-25)17-35-31(27)39;1-4-9-20(10-11-24-12-13(2)21)16-7-5-15(6-8-16)17-18(22)14(3)19(17)23;1-4-8-14(9-5-2)12-7-6-11(3)13(15)10-12/h3-16H,17-20H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42);5-8,14,18,23H,4,9-12H2,1-3H3;6-7,10,15H,4-5,8-9H2,1-3H3/q;-1;/p-1
InChIKeyDZYLJXDVOSQHFG-UHFFFAOYSA-M
XLogP8.62
TPSA215.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.38
LogP ≤ 58.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate with MolForge

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Related Compounds

7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate
CID 123586793
2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 162291019
2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate
CID 58272024
3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 53244452
ethane;4-methyl-N,N-dipropylaniline
CID 143993396
dimethyl 4,10,19,25-tetraoxo-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-7,22-dicarboxylate
CID 122216604
5-(N-(3-hydroxy-4-methylphenyl)-4-methylanilino)-2-methylphenol
CID 170298628
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 161022764
2-[N-(2-carbamoyloxyethyl)-4-methylanilino]ethyl carbamate
CID 29550
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
3-methoxy-4-methyl-N,N-dipropylaniline
CID 67208536

Frequently Asked Questions

What is the IUPAC name of 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate?
The IUPAC name of 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate (CID 162286681) is 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate.
What is the SMILES notation for 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate?
The canonical SMILES for 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate is CCCN(CCC)c1ccc(C)c(O)c1.CCCN(CCOCC(C)=O)c1ccc(C2=C([O-])C(C)C2[O-])cc1.Cc1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(C)cc(c1)C(=O)NCc1ccc(cc1)CNC2=O.
What is the InChIKey of 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate?
The InChIKey is DZYLJXDVOSQHFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H32N4O4.C19H26NO4.C13H21NO/c1-21-11-27-15-28(12-21)32(40)36-18-24-5-9-26(10-6-24)20-38-34(42)30-14-22(2)13-29(16-30)33(41)37-19-25-7-3-23(4-8-25)17-35-31(27)39;1-4-9-20(10-11-24-12-13(2)21)16-7-5-15(6-8-16)17-18(22)14(3)19(17)23;1-4-8-14(9-5-2)12-7-6-11(3)13(15)10-12/h3-16H,17-20H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42);5-8,14,18,23H,4,9-12H2,1-3H3;6-7,10,15H,4-5,8-9H2,1-3H3/q;-1;/p-1.
What are the key properties of 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate?
7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate has a molecular weight of 1099.38 g/mol, XLogP of 8.62, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate is sourced from PubChem (CID 162286681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).