tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate

C28H32F2N4O5 — CID 123327795

IUPACtert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(ccn4C)c3C3(CCN(C(=O)OC(C)(C)C)CC3)C2=O)c1F
InChIInChI=1S/C28H32F2N4O5/c1-27(2,3)39-26(36)33-11-8-28(9-12-33)20-16(14-31-24-17(20)7-10-32(24)4)15-34(25(28)35)23-21(29)18(37-5)13-19(38-6)22(23)30/h7,10,13-14H,8-9,11-12,15H2,1-6H3
InChIKeyPBVYKMSJYNLWRS-UHFFFAOYSA-N
MW542.58 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate

tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate (PubChem CID 123327795) has the molecular formula C28H32F2N4O5 and a molecular weight of 542.58 g/mol. Its IUPAC name is tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate
PubChem CID123327795
Molecular FormulaC28H32F2N4O5
Molecular Weight542.58 g/mol
Exact Mass542.23
IUPAC Nametert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(ccn4C)c3C3(CCN(C(=O)OC(C)(C)C)CC3)C2=O)c1F
InChIInChI=1S/C28H32F2N4O5/c1-27(2,3)39-26(36)33-11-8-28(9-12-33)20-16(14-31-24-17(20)7-10-32(24)4)15-34(25(28)35)23-21(29)18(37-5)13-19(38-6)22(23)30/h7,10,13-14H,8-9,11-12,15H2,1-6H3
InChIKeyPBVYKMSJYNLWRS-UHFFFAOYSA-N
XLogP4.68
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

7-(2,6-difluoro-3,5-dimethoxyphenyl)-9,9-dimethyl-3,6-dihydropyrrolo[2,3-c][2,7]naphthyridin-8-one
CID 86705715
N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide
CID 121293466
N-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]methyl]prop-2-enamide
CID 122477605
tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594421
6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one
CID 147427921
benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile
CID 159744673
5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 86705619
tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)-3-(2-oxobut-3-enyl)phenyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
CID 146926807
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
CID 122483389
tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594644
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate (CID 123327795) is tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate is COc1cc(OC)c(F)c(N2Cc3cnc4c(ccn4C)c3C3(CCN(C(=O)OC(C)(C)C)CC3)C2=O)c1F.
What is the InChIKey of tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate?
The InChIKey is PBVYKMSJYNLWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O5/c1-27(2,3)39-26(36)33-11-8-28(9-12-33)20-16(14-31-24-17(20)7-10-32(24)4)15-34(25(28)35)23-21(29)18(37-5)13-19(38-6)22(23)30/h7,10,13-14H,8-9,11-12,15H2,1-6H3.
What are the key properties of tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate?
tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate has a molecular weight of 542.58 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 123327795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).