tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate

C18H18N4O3 — CID 175619017

IUPACtert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3[nH]cc(C#N)c(=O)c3n2)C1
InChIInChI=1S/C18H18N4O3/c1-18(2,3)25-17(24)22-7-6-11(10-22)13-4-5-14-15(21-13)16(23)12(8-19)9-20-14/h4-6,9H,7,10H2,1-3H3,(H,20,23)
InChIKeyZVMYNLCHQPLKBU-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.43
Rot. Bonds1

About tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 175619017) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID175619017
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Nametert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3[nH]cc(C#N)c(=O)c3n2)C1
InChIInChI=1S/C18H18N4O3/c1-18(2,3)25-17(24)22-7-6-11(10-22)13-4-5-14-15(21-13)16(23)12(8-19)9-20-14/h4-6,9H,7,10H2,1-3H3,(H,20,23)
InChIKeyZVMYNLCHQPLKBU-UHFFFAOYSA-N
XLogP2.43
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 145062429
tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 141408514
tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 130294896
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 4-[5-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709975
tert-butyl 5-(5-hydroxy-7-oxo-8H-1,8-naphthyridin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171085553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate (CID 175619017) is tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc3[nH]cc(C#N)c(=O)c3n2)C1.
What is the InChIKey of tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is ZVMYNLCHQPLKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-18(2,3)25-17(24)22-7-6-11(10-22)13-4-5-14-15(21-13)16(23)12(8-19)9-20-14/h4-6,9H,7,10H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 175619017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).