17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H22N2O3 — CID 3098051

IUPAC17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1ccc(NCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C26H22N2O3/c1-31-16-12-10-15(11-13-16)27-14-28-25(29)23-21-17-6-2-3-7-18(17)22(24(23)26(28)30)20-9-5-4-8-19(20)21/h2-13,21-24,27H,14H2,1H3
InChIKeyMMCTZJFGJLANLS-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.96
Rot. Bonds4

About 17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3098051) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 17-[(4-methoxyanilino)methyl]-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 Name17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3098051
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1ccc(NCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C26H22N2O3/c1-31-16-12-10-15(11-13-16)27-14-28-25(29)23-21-17-6-2-3-7-18(17)22(24(23)26(28)30)20-9-5-4-8-19(20)21/h2-13,21-24,27H,14H2,1H3
InChIKeyMMCTZJFGJLANLS-UHFFFAOYSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(4-methoxyanilino)methyl]-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 17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3098051) is 17-[(4-methoxyanilino)methyl]-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 17-[(4-methoxyanilino)methyl]-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 17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1ccc(NCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 17-[(4-methoxyanilino)methyl]-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 MMCTZJFGJLANLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-31-16-12-10-15(11-13-16)27-14-28-25(29)23-21-17-6-2-3-7-18(17)22(24(23)26(28)30)20-9-5-4-8-19(20)21/h2-13,21-24,27H,14H2,1H3.
What are the key properties of 17-[(4-methoxyanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[(4-methoxyanilino)methyl]-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 410.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(4-methoxyanilino)methyl]-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 3098051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).