6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione

C22H16N4O4 — CID 135648642

IUPAC6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione
SMILESCOc1ccc(-c2c3c(nc4nc(N)[nH]c(=O)c24)-c2ccccc2C3=O)cc1OC
InChIInChI=1S/C22H16N4O4/c1-29-13-8-7-10(9-14(13)30-2)15-16-18(11-5-3-4-6-12(11)19(16)27)24-20-17(15)21(28)26-22(23)25-20/h3-9H,1-2H3,(H3,23,24,25,26,28)
InChIKeyROBKLHXTNJWHSO-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.80
Rot. Bonds3

About 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione

6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione (PubChem CID 135648642) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione.

Molecular Properties

Compound Name6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione
PubChem CID135648642
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione
SMILESCOc1ccc(-c2c3c(nc4nc(N)[nH]c(=O)c24)-c2ccccc2C3=O)cc1OC
InChIInChI=1S/C22H16N4O4/c1-29-13-8-7-10(9-14(13)30-2)15-16-18(11-5-3-4-6-12(11)19(16)27)24-20-17(15)21(28)26-22(23)25-20/h3-9H,1-2H3,(H3,23,24,25,26,28)
InChIKeyROBKLHXTNJWHSO-UHFFFAOYSA-N
XLogP2.80
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione with MolForge

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Related Compounds

ethyl 2-amino-5-(3,4-dimethoxyphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylate
CID 137290037
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CID 135874740
1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione
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CID 165015625
6-(3,4-dimethoxyphenyl)-7-(5-methoxy-2-pyridinyl)-5-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 19353455
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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione?
The IUPAC name of 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione (CID 135648642) is 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione.
What is the SMILES notation for 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione?
The canonical SMILES for 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione is COc1ccc(-c2c3c(nc4nc(N)[nH]c(=O)c24)-c2ccccc2C3=O)cc1OC.
What is the InChIKey of 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione?
The InChIKey is ROBKLHXTNJWHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-29-13-8-7-10(9-14(13)30-2)15-16-18(11-5-3-4-6-12(11)19(16)27)24-20-17(15)21(28)26-22(23)25-20/h3-9H,1-2H3,(H3,23,24,25,26,28).
What are the key properties of 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione?
6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione has a molecular weight of 400.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione is sourced from PubChem (CID 135648642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).