1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid

C22H22N2O4 — CID 21392148

IUPAC1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid
SMILESCCC12c3ccccc3C(CC)(c3cc(C#N)ccc31)N2C.O=C(O)C(=O)O
InChIInChI=1S/C20H20N2.C2H2O4/c1-4-19-15-8-6-7-9-16(15)20(5-2,22(19)3)18-12-14(13-21)10-11-17(18)19;3-1(4)2(5)6/h6-12H,4-5H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFUNVAWSBTVXDCS-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.28
Rot. Bonds2

About 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid

1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid (PubChem CID 21392148) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid.

Molecular Properties

Compound Name1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid
PubChem CID21392148
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid
SMILESCCC12c3ccccc3C(CC)(c3cc(C#N)ccc31)N2C.O=C(O)C(=O)O
InChIInChI=1S/C20H20N2.C2H2O4/c1-4-19-15-8-6-7-9-16(15)20(5-2,22(19)3)18-12-14(13-21)10-11-17(18)19;3-1(4)2(5)6/h6-12H,4-5H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFUNVAWSBTVXDCS-UHFFFAOYSA-N
XLogP3.28
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid?
The IUPAC name of 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid (CID 21392148) is 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid.
What is the SMILES notation for 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid?
The canonical SMILES for 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid is CCC12c3ccccc3C(CC)(c3cc(C#N)ccc31)N2C.O=C(O)C(=O)O.
What is the InChIKey of 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid?
The InChIKey is FUNVAWSBTVXDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2.C2H2O4/c1-4-19-15-8-6-7-9-16(15)20(5-2,22(19)3)18-12-14(13-21)10-11-17(18)19;3-1(4)2(5)6/h6-12H,4-5H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid?
1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid has a molecular weight of 378.43 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid is sourced from PubChem (CID 21392148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).