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

C29H28N2O2 — CID 10526925

IUPAC17-[4-(diethylamino)-2-methylphenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCN(CC)c1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c(C)c1
InChIInChI=1S/C29H28N2O2/c1-4-30(5-2)18-14-15-23(17(3)16-18)31-28(32)26-24-19-10-6-7-11-20(19)25(27(26)29(31)33)22-13-9-8-12-21(22)24/h6-16,24-27H,4-5H2,1-3H3
InChIKeyRXXWZHBWBJRDQW-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.24
Rot. Bonds4

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

17-[4-(diethylamino)-2-methylphenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 10526925) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 17-[4-(diethylamino)-2-methylphenyl]-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-(diethylamino)-2-methylphenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID10526925
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name17-[4-(diethylamino)-2-methylphenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCN(CC)c1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c(C)c1
InChIInChI=1S/C29H28N2O2/c1-4-30(5-2)18-14-15-23(17(3)16-18)31-28(32)26-24-19-10-6-7-11-20(19)25(27(26)29(31)33)22-13-9-8-12-21(22)24/h6-16,24-27H,4-5H2,1-3H3
InChIKeyRXXWZHBWBJRDQW-UHFFFAOYSA-N
XLogP5.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-[4-(diethylamino)-2-methylphenyl]-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-(diethylamino)-2-methylphenyl]-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-(diethylamino)-2-methylphenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 10526925) is 17-[4-(diethylamino)-2-methylphenyl]-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-(diethylamino)-2-methylphenyl]-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-(diethylamino)-2-methylphenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCN(CC)c1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c(C)c1.
What is the InChIKey of 17-[4-(diethylamino)-2-methylphenyl]-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 RXXWZHBWBJRDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-4-30(5-2)18-14-15-23(17(3)16-18)31-28(32)26-24-19-10-6-7-11-20(19)25(27(26)29(31)33)22-13-9-8-12-21(22)24/h6-16,24-27H,4-5H2,1-3H3.
What are the key properties of 17-[4-(diethylamino)-2-methylphenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[4-(diethylamino)-2-methylphenyl]-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 436.56 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(diethylamino)-2-methylphenyl]-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 10526925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).