(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate

C22H27N3O4 — CID 90034951

IUPAC(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate
SMILESCc1nccc2c1c(=O)n(C)c1cc(OOC(=O)N(C)C(C)CC(C)C)ccc21
InChIInChI=1S/C22H27N3O4/c1-13(2)11-14(3)24(5)22(27)29-28-16-7-8-17-18-9-10-23-15(4)20(18)21(26)25(6)19(17)12-16/h7-10,12-14H,11H2,1-6H3
InChIKeyCLYRGAIKIXAJSD-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.19
Rot. Bonds5

About (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate

(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate (PubChem CID 90034951) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate.

Molecular Properties

Compound Name(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate
PubChem CID90034951
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate
SMILESCc1nccc2c1c(=O)n(C)c1cc(OOC(=O)N(C)C(C)CC(C)C)ccc21
InChIInChI=1S/C22H27N3O4/c1-13(2)11-14(3)24(5)22(27)29-28-16-7-8-17-18-9-10-23-15(4)20(18)21(26)25(6)19(17)12-16/h7-10,12-14H,11H2,1-6H3
InChIKeyCLYRGAIKIXAJSD-UHFFFAOYSA-N
XLogP4.19
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate?
The IUPAC name of (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate (CID 90034951) is (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate.
What is the SMILES notation for (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate?
The canonical SMILES for (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate is Cc1nccc2c1c(=O)n(C)c1cc(OOC(=O)N(C)C(C)CC(C)C)ccc21.
What is the InChIKey of (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate?
The InChIKey is CLYRGAIKIXAJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13(2)11-14(3)24(5)22(27)29-28-16-7-8-17-18-9-10-23-15(4)20(18)21(26)25(6)19(17)12-16/h7-10,12-14H,11H2,1-6H3.
What are the key properties of (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate?
(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate has a molecular weight of 397.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl) N-methyl-N-(4-methylpentan-2-yl)carbamoperoxoate is sourced from PubChem (CID 90034951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).