[5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate

C23H20N4O4 — CID 4891347

IUPAC[5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
SMILESCOc1cc(OC)cc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)c1
InChIInChI=1S/C23H20N4O4/c1-13-24-22-21(23-25-18-7-5-6-8-19(18)27(13)23)20(31-14(2)28)12-26(22)15-9-16(29-3)11-17(10-15)30-4/h5-12H,1-4H3
InChIKeyQXAWGMLTNKGFHZ-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.08
Rot. Bonds4

About [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate

[5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate (PubChem CID 4891347) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate.

Molecular Properties

Compound Name[5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
PubChem CID4891347
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name[5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
SMILESCOc1cc(OC)cc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)c1
InChIInChI=1S/C23H20N4O4/c1-13-24-22-21(23-25-18-7-5-6-8-19(18)27(13)23)20(31-14(2)28)12-26(22)15-9-16(29-3)11-17(10-15)30-4/h5-12H,1-4H3
InChIKeyQXAWGMLTNKGFHZ-UHFFFAOYSA-N
XLogP4.08
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate with MolForge

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Related Compounds

methyl 4-(3-acetyloxy-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-5-yl)benzoate
CID 3731119
[5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
CID 3939547
[8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
CID 4242870
[8-methyl-5-(3-morpholin-4-ylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
CID 4017148
[5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate
CID 4893887
[5-(3-chloro-4-methylphenyl)-8-propyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] butanoate
CID 4859708
[5-(4-propan-2-ylphenyl)-8-propyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] butanoate
CID 4885723
24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one
CID 4900478
N-(2,4-dimethoxyphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082670
1,3-dimethoxy-5-methylquinolino[2,3-b]quinolin-12-one
CID 68586093
(4-methoxyphenyl)methyl 2-methylbenzimidazole-1-carboxylate
CID 67949207
N-(3,5-dimethoxyphenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375501

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The IUPAC name of [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate (CID 4891347) is [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate.
What is the SMILES notation for [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The canonical SMILES for [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate is COc1cc(OC)cc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)c1.
What is the InChIKey of [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The InChIKey is QXAWGMLTNKGFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-13-24-22-21(23-25-18-7-5-6-8-19(18)27(13)23)20(31-14(2)28)12-26(22)15-9-16(29-3)11-17(10-15)30-4/h5-12H,1-4H3.
What are the key properties of [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
[5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate has a molecular weight of 416.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate is sourced from PubChem (CID 4891347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).