N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide

C15H19N3O4 — CID 136928887

IUPACN-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide
SMILESCCn1nc(C(=O)NC(C)(C)C)c(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C15H19N3O4/c1-5-18-9-7-11(20)10(19)6-8(9)13(21)12(17-18)14(22)16-15(2,3)4/h6-7,19-20H,5H2,1-4H3,(H,16,22)
InChIKeyYYOSSQJIYCEJKQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.36
Rot. Bonds2

About N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide

N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide (PubChem CID 136928887) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide
PubChem CID136928887
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC NameN-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide
SMILESCCn1nc(C(=O)NC(C)(C)C)c(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C15H19N3O4/c1-5-18-9-7-11(20)10(19)6-8(9)13(21)12(17-18)14(22)16-15(2,3)4/h6-7,19-20H,5H2,1-4H3,(H,16,22)
InChIKeyYYOSSQJIYCEJKQ-UHFFFAOYSA-N
XLogP1.36
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide?
The IUPAC name of N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide (CID 136928887) is N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide is CCn1nc(C(=O)NC(C)(C)C)c(=O)c2cc(O)c(O)cc21.
What is the InChIKey of N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide?
The InChIKey is YYOSSQJIYCEJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-5-18-9-7-11(20)10(19)6-8(9)13(21)12(17-18)14(22)16-15(2,3)4/h6-7,19-20H,5H2,1-4H3,(H,16,22).
What are the key properties of N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide?
N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide has a molecular weight of 305.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 136928887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).