3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

C22H17N5O5 — CID 66506934

IUPAC3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESCOc1cc(N2C(=O)c3cnc4n[nH]c(-c5ccncc5)c4c3C2=O)cc(OC)c1OC
InChIInChI=1S/C22H17N5O5/c1-30-14-8-12(9-15(31-2)19(14)32-3)27-21(28)13-10-24-20-17(16(13)22(27)29)18(25-26-20)11-4-6-23-7-5-11/h4-10H,1-3H3,(H,24,25,26)
InChIKeyGSQALMZLSZCELG-UHFFFAOYSA-N
MW431.41 g/mol
LogP2.85
Rot. Bonds5

About 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 66506934) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID66506934
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Name3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESCOc1cc(N2C(=O)c3cnc4n[nH]c(-c5ccncc5)c4c3C2=O)cc(OC)c1OC
InChIInChI=1S/C22H17N5O5/c1-30-14-8-12(9-15(31-2)19(14)32-3)27-21(28)13-10-24-20-17(16(13)22(27)29)18(25-26-20)11-4-6-23-7-5-11/h4-10H,1-3H3,(H,24,25,26)
InChIKeyGSQALMZLSZCELG-UHFFFAOYSA-N
XLogP2.85
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Related Compounds

11-(2-methoxyphenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506712
11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506961
3-(4-methoxyphenyl)-11-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506769
11-(2,4-dimethoxyphenyl)-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506989
dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate
CID 66506741
11-(4-methylphenyl)-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66507018
11-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506443
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506841
3-(4-chlorophenyl)-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506895
3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506608
5,6-dichloro-2-(3,4,5-trimethoxyphenyl)isoindole-1,3-dione
CID 53231891
4-(4-methoxyphenyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine
CID 155569359

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (CID 66506934) is 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is COc1cc(N2C(=O)c3cnc4n[nH]c(-c5ccncc5)c4c3C2=O)cc(OC)c1OC.
What is the InChIKey of 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is GSQALMZLSZCELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c1-30-14-8-12(9-15(31-2)19(14)32-3)27-21(28)13-10-24-20-17(16(13)22(27)29)18(25-26-20)11-4-6-23-7-5-11/h4-10H,1-3H3,(H,24,25,26).
What are the key properties of 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 431.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 66506934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).