sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide

C61H62N9NaO9 — CID 161433673

IUPACsodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide
SMILESC.CC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.O=C(O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.[Na+].[OH-]
InChIInChI=1S/C21H21N3O3.C20H19N3O2.C19H17N3O3.CH4.Na.H2O/c1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25;1-13(24)15-8-5-14(6-9-15)7-10-18-22-17-4-2-3-16-19(17)23(18)12-11-21-20(16)25;23-18-14-2-1-3-15-17(14)22(11-10-20-18)16(21-15)9-6-12-4-7-13(8-5-12)19(24)25;;;/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,25);2-6,8-9H,7,10-12H2,1H3,(H,21,25);1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25);1H4;;1H2/q;;;;+1;/p-1
InChIKeyVYIWHVNSVUNRFO-UHFFFAOYSA-M
MW1088.21 g/mol
LogP5.24
Rot. Bonds13

About sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide

sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide (PubChem CID 161433673) has the molecular formula C61H62N9NaO9 and a molecular weight of 1088.21 g/mol. Its IUPAC name is sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide
PubChem CID161433673
Molecular FormulaC61H62N9NaO9
Molecular Weight1088.21 g/mol
Exact Mass1087.46
IUPAC Namesodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide
SMILESC.CC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.O=C(O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.[Na+].[OH-]
InChIInChI=1S/C21H21N3O3.C20H19N3O2.C19H17N3O3.CH4.Na.H2O/c1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25;1-13(24)15-8-5-14(6-9-15)7-10-18-22-17-4-2-3-16-19(17)23(18)12-11-21-20(16)25;23-18-14-2-1-3-15-17(14)22(11-10-20-18)16(21-15)9-6-12-4-7-13(8-5-12)19(24)25;;;/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,25);2-6,8-9H,7,10-12H2,1H3,(H,21,25);1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25);1H4;;1H2/q;;;;+1;/p-1
InChIKeyVYIWHVNSVUNRFO-UHFFFAOYSA-M
XLogP5.24
TPSA251.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.21
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide with MolForge

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Related Compounds

Ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate
CID 20779947
[3-[4-(3,3-Dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxy-2,2-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]propyl] 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate
CID 138981678
[3,5-Bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate
CID 138981686
Methyl 2-ethoxy-1-{4-[2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]benzyl}-1H-1,3-benzodiazole-7-carboxylate ethyl acetate hemisolvate
CID 139087202
LFHP-1c
CID 168355614
2-[4-(1-Hydroxy-2-phenylethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548607
2-[4-(1-Hydroxy-3-methylbutyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548663
5,6-Dihydro-2-[4-(1-hydroxyethyl)phenyl]imidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one
CID 20577053
2-[2-[4-(Hydroxymethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20779877
4-[2-(9-Oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid
CID 20779878
Methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate
CID 20779970
benzyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 59054591

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide?
The IUPAC name of sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide (CID 161433673) is sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide.
What is the SMILES notation for sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide?
The canonical SMILES for sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide is C.CC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.O=C(O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.[Na+].[OH-].
What is the InChIKey of sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide?
The InChIKey is VYIWHVNSVUNRFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N3O3.C20H19N3O2.C19H17N3O3.CH4.Na.H2O/c1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25;1-13(24)15-8-5-14(6-9-15)7-10-18-22-17-4-2-3-16-19(17)23(18)12-11-21-20(16)25;23-18-14-2-1-3-15-17(14)22(11-10-20-18)16(21-15)9-6-12-4-7-13(8-5-12)19(24)25;;;/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,25);2-6,8-9H,7,10-12H2,1H3,(H,21,25);1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25);1H4;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide?
sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide has a molecular weight of 1088.21 g/mol, XLogP of 5.24, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-(4-acetylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid;hydroxide is sourced from PubChem (CID 161433673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).