[5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid

C21H25N3O4 — CID 90034971

IUPAC[5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid
SMILESCc1nccc2c1c(=O)n(C)c1cc(OCC(C)CC(C)NC(=O)O)ccc21
InChIInChI=1S/C21H25N3O4/c1-12(9-13(2)23-21(26)27)11-28-15-5-6-16-17-7-8-22-14(3)19(17)20(25)24(4)18(16)10-15/h5-8,10,12-13,23H,9,11H2,1-4H3,(H,26,27)
InChIKeyPUTMUIHNOKKMRS-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.46
Rot. Bonds6

About [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid

[5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid (PubChem CID 90034971) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid
PubChem CID90034971
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid
SMILESCc1nccc2c1c(=O)n(C)c1cc(OCC(C)CC(C)NC(=O)O)ccc21
InChIInChI=1S/C21H25N3O4/c1-12(9-13(2)23-21(26)27)11-28-15-5-6-16-17-7-8-22-14(3)19(17)20(25)24(4)18(16)10-15/h5-8,10,12-13,23H,9,11H2,1-4H3,(H,26,27)
InChIKeyPUTMUIHNOKKMRS-UHFFFAOYSA-N
XLogP3.46
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid?
The IUPAC name of [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid (CID 90034971) is [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid.
What is the SMILES notation for [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid?
The canonical SMILES for [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid is Cc1nccc2c1c(=O)n(C)c1cc(OCC(C)CC(C)NC(=O)O)ccc21.
What is the InChIKey of [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid?
The InChIKey is PUTMUIHNOKKMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12(9-13(2)23-21(26)27)11-28-15-5-6-16-17-7-8-22-14(3)19(17)20(25)24(4)18(16)10-15/h5-8,10,12-13,23H,9,11H2,1-4H3,(H,26,27).
What are the key properties of [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid?
[5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid has a molecular weight of 383.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 90034971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).