tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H31N5O3 — CID 155458984

IUPACtert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Nc3cc4c(cn3)cc(C#N)c(=O)n4C3CCCC3)ccc2C1
InChIInChI=1S/C28H31N5O3/c1-28(2,3)36-27(35)32-11-10-18-13-22(9-8-19(18)17-32)31-25-14-24-21(16-30-25)12-20(15-29)26(34)33(24)23-6-4-5-7-23/h8-9,12-14,16,23H,4-7,10-11,17H2,1-3H3,(H,30,31)
InChIKeyOGGDZQXAGGPVAI-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155458984) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155458984
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Nametert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Nc3cc4c(cn3)cc(C#N)c(=O)n4C3CCCC3)ccc2C1
InChIInChI=1S/C28H31N5O3/c1-28(2,3)36-27(35)32-11-10-18-13-22(9-8-19(18)17-32)31-25-14-24-21(16-30-25)12-20(15-29)26(34)33(24)23-6-4-5-7-23/h8-9,12-14,16,23H,4-7,10-11,17H2,1-3H3,(H,30,31)
InChIKeyOGGDZQXAGGPVAI-UHFFFAOYSA-N
XLogP5.42
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

8-cyclopentyl-2-[[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458625
1-cyclopentyl-2-oxo-7-(4-piperazin-1-ylanilino)-1,6-naphthyridine-3-carbonitrile
CID 155458659
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 155458493
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 155458479
tert-butyl 4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidine-1-carboxylate;ethane
CID 155572371
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 155458519
tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163261278
tert-butyl 6-[[4-(methylamino)-5-(propan-2-ylcarbamoyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155709598
tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935732
8-cyclopentyl-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458377
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 155572174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155458984) is tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Nc3cc4c(cn3)cc(C#N)c(=O)n4C3CCCC3)ccc2C1.
What is the InChIKey of tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OGGDZQXAGGPVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-28(2,3)36-27(35)32-11-10-18-13-22(9-8-19(18)17-32)31-25-14-24-21(16-30-25)12-20(15-29)26(34)33(24)23-6-4-5-7-23/h8-9,12-14,16,23H,4-7,10-11,17H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155458984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).