tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C22H22N4O3 — CID 66823325

IUPACtert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3C(=O)Nc4ccc(C#N)cc43)ccc2C1
InChIInChI=1S/C22H22N4O3/c1-22(2,3)29-21(28)26-9-8-16-14(12-26)5-7-18(24-16)19-15-10-13(11-23)4-6-17(15)25-20(19)27/h4-7,10,19H,8-9,12H2,1-3H3,(H,25,27)
InChIKeyBCZALBDHNRJRON-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 66823325) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID66823325
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nametert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3C(=O)Nc4ccc(C#N)cc43)ccc2C1
InChIInChI=1S/C22H22N4O3/c1-22(2,3)29-21(28)26-9-8-16-14(12-26)5-7-18(24-16)19-15-10-13(11-23)4-6-17(15)25-20(19)27/h4-7,10,19H,8-9,12H2,1-3H3,(H,25,27)
InChIKeyBCZALBDHNRJRON-UHFFFAOYSA-N
XLogP3.33
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 118174402
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate
CID 170947691
tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate
CID 71711052
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
tert-butyl 2-(6-bromo-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 175639913
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 2-(4-carbamoylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174370
tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 90351164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 66823325) is tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C3C(=O)Nc4ccc(C#N)cc43)ccc2C1.
What is the InChIKey of tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is BCZALBDHNRJRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-22(2,3)29-21(28)26-9-8-16-14(12-26)5-7-18(24-16)19-15-10-13(11-23)4-6-17(15)25-20(19)27/h4-7,10,19H,8-9,12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 66823325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).