7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane

C26H34N2O4 — CID 123946447

IUPAC7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane
SMILESCC.CC.CC.CN1C(=O)C2=C(Cc3cc4c(cc3C2)CC2=C(C4)C(=O)N(C)C2=O)C1=O
InChIInChI=1S/C20H16N2O4.3C2H6/c1-21-17(23)13-5-9-3-11-7-15-16(20(26)22(2)19(15)25)8-12(11)4-10(9)6-14(13)18(21)24;3*1-2/h3-4H,5-8H2,1-2H3;3*1-2H3
InChIKeyYORBUMHOOVQIGD-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.55
Rot. Bonds

About 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane

7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane (PubChem CID 123946447) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane.

Molecular Properties

Compound Name7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane
PubChem CID123946447
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane
SMILESCC.CC.CC.CN1C(=O)C2=C(Cc3cc4c(cc3C2)CC2=C(C4)C(=O)N(C)C2=O)C1=O
InChIInChI=1S/C20H16N2O4.3C2H6/c1-21-17(23)13-5-9-3-11-7-15-16(20(26)22(2)19(15)25)8-12(11)4-10(9)6-14(13)18(21)24;3*1-2/h3-4H,5-8H2,1-2H3;3*1-2H3
InChIKeyYORBUMHOOVQIGD-UHFFFAOYSA-N
XLogP3.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane?
The IUPAC name of 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane (CID 123946447) is 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane.
What is the SMILES notation for 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane?
The canonical SMILES for 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane is CC.CC.CC.CN1C(=O)C2=C(Cc3cc4c(cc3C2)CC2=C(C4)C(=O)N(C)C2=O)C1=O.
What is the InChIKey of 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane?
The InChIKey is YORBUMHOOVQIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4.3C2H6/c1-21-17(23)13-5-9-3-11-7-15-16(20(26)22(2)19(15)25)8-12(11)4-10(9)6-14(13)18(21)24;3*1-2/h3-4H,5-8H2,1-2H3;3*1-2H3.
What are the key properties of 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane?
7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane has a molecular weight of 438.57 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane is sourced from PubChem (CID 123946447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).