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Repirinast

C20H21NO5 — CID 5050

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-methylbutyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
SMILESCc1ccc2c([nH]c(=O)c3c(=O)cc(C(=O)OCCC(C)C)oc32)c1C
InChIInChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
InChIKeyNFQIAEMCQGTTIR-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.45
Rot. Bonds4

About Repirinast

Repirinast (PubChem CID 5050) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-methylbutyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate.

Molecular Properties

Compound NameRepirinast
PubChem CID5050
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-methylbutyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
SMILESCc1ccc2c([nH]c(=O)c3c(=O)cc(C(=O)OCCC(C)C)oc32)c1C
InChIInChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
InChIKeyNFQIAEMCQGTTIR-UHFFFAOYSA-N
XLogP3.45
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-1H-benzo[h]quinolin-4-yl) propanoate
CID 134143090
(2-oxo-1H-benzo[h]quinolin-4-yl) butanoate
CID 134144686
(2-oxo-1H-benzo[h]quinolin-4-yl) 3-methylbutanoate
CID 134156626
ethyl 4-(4-hydroxy-7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2,4-dioxobutanoate
CID 134990278
[2-(3,4-Dimethylphenyl)-2-oxoethyl] 3-acetamido-4-methylbenzoate
CID 902713
3-benzyl-4-ethoxy-5,8-dimethyl-1H-quinolin-2-one
CID 100915194
9-Methyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-2-carboxylic acid
CID 12724100
7-methyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid
CID 12724101
9-ethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid
CID 12724102
9-butyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid
CID 12724103

Frequently Asked Questions

What is the IUPAC name of Repirinast?
The IUPAC name of Repirinast (CID 5050) is 3-methylbutyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate.
What is the SMILES notation for Repirinast?
The canonical SMILES for Repirinast is Cc1ccc2c([nH]c(=O)c3c(=O)cc(C(=O)OCCC(C)C)oc32)c1C.
What is the InChIKey of Repirinast?
The InChIKey is NFQIAEMCQGTTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23).
What are the key properties of Repirinast?
Repirinast has a molecular weight of 355.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Repirinast is sourced from PubChem (CID 5050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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