tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate

C26H29N3O3 — CID 171085455

IUPACtert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate
SMILESCOc1cc(C)cc(C)c1-c1ccc2ccc(C3=CN(C(=O)OC(C)(C)C)CC3)nc2n1
InChIInChI=1S/C26H29N3O3/c1-16-13-17(2)23(22(14-16)31-6)21-10-8-18-7-9-20(27-24(18)28-21)19-11-12-29(15-19)25(30)32-26(3,4)5/h7-10,13-15H,11-12H2,1-6H3
InChIKeyPFJLWTWWUCJFID-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 171085455) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID171085455
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nametert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate
SMILESCOc1cc(C)cc(C)c1-c1ccc2ccc(C3=CN(C(=O)OC(C)(C)C)CC3)nc2n1
InChIInChI=1S/C26H29N3O3/c1-16-13-17(2)23(22(14-16)31-6)21-10-8-18-7-9-20(27-24(18)28-21)19-11-12-29(15-19)25(30)32-26(3,4)5/h7-10,13-15H,11-12H2,1-6H3
InChIKeyPFJLWTWWUCJFID-UHFFFAOYSA-N
XLogP5.90
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate
CID 171085626
tert-butyl 5-[7-(2-methoxy-4,6-dimethylphenyl)-4-methyl-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171085808
tert-butyl 3-[6-(2-methoxy-4,6-dimethylphenyl)pyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate
CID 171085766
tert-butyl 3-[7-(2-methoxy-4,6-dimethylphenyl)-3-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]piperidine-1-carboxylate
CID 171085754
methyl 7-(2-methoxy-4,6-dimethylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,8-naphthyridine-4-carboxylate
CID 171085704
2-(2-methoxy-4,6-dimethylphenyl)-7-(1-methylpiperidin-3-yl)-1,8-naphthyridine
CID 171085659
tert-butyl 3-[7-(2-methoxy-4,6-dimethylphenyl)-4-oxo-1H-1,8-naphthyridin-2-yl]piperidine-1-carboxylate
CID 171085746
2-(2-methoxy-4,6-dimethylphenyl)-7-pyrrolidin-3-yl-1,8-naphthyridine
CID 171085869
benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate
CID 171085658
4-(2-methoxy-4,6-dimethylphenyl)pyrimidine-2-carbaldehyde
CID 116900259
tert-butyl 6-fluoro-2-(7-methoxy-1,8-naphthyridin-2-yl)-4,5-dihydroindole-1-carboxylate;ethane
CID 177047528
2-chloro-7-(2-methoxy-4,6-dimethylphenyl)-4-methylpyrido[2,3-d]pyrimidine
CID 171085788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate (CID 171085455) is tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate is COc1cc(C)cc(C)c1-c1ccc2ccc(C3=CN(C(=O)OC(C)(C)C)CC3)nc2n1.
What is the InChIKey of tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is PFJLWTWWUCJFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-16-13-17(2)23(22(14-16)31-6)21-10-8-18-7-9-20(27-24(18)28-21)19-11-12-29(15-19)25(30)32-26(3,4)5/h7-10,13-15H,11-12H2,1-6H3.
What are the key properties of tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 171085455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).