1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H22N2O4 — CID 3111638

IUPAC1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccnc3)C(=O)C12
InChIInChI=1S/C26H22N2O4/c1-31-25(32-2)26-18-11-5-3-9-16(18)20(17-10-4-6-12-19(17)26)21-22(26)24(30)28(23(21)29)15-8-7-13-27-14-15/h3-14,20-22,25H,1-2H3
InChIKeyVXVTVODYHMNREZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.25
Rot. Bonds4

About 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3111638) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3111638
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccnc3)C(=O)C12
InChIInChI=1S/C26H22N2O4/c1-31-25(32-2)26-18-11-5-3-9-16(18)20(17-10-4-6-12-19(17)26)21-22(26)24(30)28(23(21)29)15-8-7-13-27-14-15/h3-14,20-22,25H,1-2H3
InChIKeyVXVTVODYHMNREZ-UHFFFAOYSA-N
XLogP3.25
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3111638) is 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccnc3)C(=O)C12.
What is the InChIKey of 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is VXVTVODYHMNREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-31-25(32-2)26-18-11-5-3-9-16(18)20(17-10-4-6-12-19(17)26)21-22(26)24(30)28(23(21)29)15-8-7-13-27-14-15/h3-14,20-22,25H,1-2H3.
What are the key properties of 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 426.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-17-pyridin-3-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 3111638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).