N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide

C26H20N2O3 — CID 3111659

IUPACN-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C26H20N2O3/c1-14-10-12-15(13-11-14)24(29)27-28-25(30)22-20-16-6-2-3-7-17(16)21(23(22)26(28)31)19-9-5-4-8-18(19)20/h2-13,20-23H,1H3,(H,27,29)
InChIKeyJATPWTRYZUCWAS-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.53
Rot. Bonds2

About N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide

N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide (PubChem CID 3111659) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide
PubChem CID3111659
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC NameN-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C26H20N2O3/c1-14-10-12-15(13-11-14)24(29)27-28-25(30)22-20-16-6-2-3-7-17(16)21(23(22)26(28)31)19-9-5-4-8-18(19)20/h2-13,20-23H,1H3,(H,27,29)
InChIKeyJATPWTRYZUCWAS-UHFFFAOYSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide?
The IUPAC name of N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide (CID 3111659) is N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide.
What is the SMILES notation for N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide?
The canonical SMILES for N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide?
The InChIKey is JATPWTRYZUCWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-14-10-12-15(13-11-14)24(29)27-28-25(30)22-20-16-6-2-3-7-17(16)21(23(22)26(28)31)19-9-5-4-8-18(19)20/h2-13,20-23H,1H3,(H,27,29).
What are the key properties of N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide?
N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide has a molecular weight of 408.46 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylbenzamide is sourced from PubChem (CID 3111659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).