17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C28H25NO2 — CID 71675618

IUPAC17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)C3C4c5ccccc5C(c5cc(C(C)C)ccc54)C3C2=O)cc1
InChIInChI=1S/C28H25NO2/c1-15(2)17-10-13-21-22(14-17)24-20-7-5-4-6-19(20)23(21)25-26(24)28(31)29(27(25)30)18-11-8-16(3)9-12-18/h4-15,23-26H,1-3H3
InChIKeySTTFXZFEHWMQED-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.52
Rot. Bonds2

About 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 71675618) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID71675618
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)C3C4c5ccccc5C(c5cc(C(C)C)ccc54)C3C2=O)cc1
InChIInChI=1S/C28H25NO2/c1-15(2)17-10-13-21-22(14-17)24-20-7-5-4-6-19(20)23(21)25-26(24)28(31)29(27(25)30)18-11-8-16(3)9-12-18/h4-15,23-26H,1-3H3
InChIKeySTTFXZFEHWMQED-UHFFFAOYSA-N
XLogP5.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 71675618) is 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is Cc1ccc(N2C(=O)C3C4c5ccccc5C(c5cc(C(C)C)ccc54)C3C2=O)cc1.
What is the InChIKey of 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is STTFXZFEHWMQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2/c1-15(2)17-10-13-21-22(14-17)24-20-7-5-4-6-19(20)23(21)25-26(24)28(31)29(27(25)30)18-11-8-16(3)9-12-18/h4-15,23-26H,1-3H3.
What are the key properties of 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 407.51 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 71675618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).