tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate

C30H34N6O4 — CID 66925689

IUPACtert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
SMILESCOc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2)n1
InChIInChI=1S/C30H34N6O4/c1-18-14-21(6-7-22(18)19-9-12-36(13-10-19)29(38)40-30(2,3)4)33-27-26-20(8-11-32-28(26)37)15-23(35-27)24-16-31-17-25(34-24)39-5/h6-8,11,14-17,19H,9-10,12-13H2,1-5H3,(H,32,37)(H,33,35)
InChIKeyGTPSBHBPTOTPQV-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 66925689) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
PubChem CID66925689
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC Nametert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
SMILESCOc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2)n1
InChIInChI=1S/C30H34N6O4/c1-18-14-21(6-7-22(18)19-9-12-36(13-10-19)29(38)40-30(2,3)4)33-27-26-20(8-11-32-28(26)37)15-23(35-27)24-16-31-17-25(34-24)39-5/h6-8,11,14-17,19H,9-10,12-13H2,1-5H3,(H,32,37)(H,33,35)
InChIKeyGTPSBHBPTOTPQV-UHFFFAOYSA-N
XLogP5.56
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

8-[4-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-4-yl]-3-methylanilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
CID 58166700
2-methoxy-2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanamide
CID 123875847
6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(1-pentanoylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
CID 58093953
methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate
CID 58167458
6-(6-methoxypyrazin-2-yl)-8-[3-methyl-4-(oxan-4-yl)anilino]-2H-2,7-naphthyridin-1-one
CID 58093719
8-[4-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
CID 50923262
8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
CID 58094409
3-methoxy-2,2-dimethylpropanoic acid;8-[4-[1-(3-methoxy-2,2-dimethylpropanoyl)piperidin-4-yl]-3-methylanilino]-6-(6-methylpyrazin-2-yl)-2H-2,7-naphthyridin-1-one;8-(3-methyl-4-piperidin-4-ylanilino)-6-(6-methylpyrazin-2-yl)-2H-2,7-naphthyridin-1-one
CID 161345597
8-[4-[1-(2-methoxyethyl)pyrrolidin-3-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
CID 58093683
8-[4-[1-(2-hydroxyethyl)azetidin-3-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
CID 58167136
6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one
CID 58166871
6-(6-methoxypyrazin-2-yl)-8-[4-(trifluoromethoxy)anilino]-2H-2,7-naphthyridin-1-one
CID 58093851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate (CID 66925689) is tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate is COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2)n1.
What is the InChIKey of tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?
The InChIKey is GTPSBHBPTOTPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-18-14-21(6-7-22(18)19-9-12-36(13-10-19)29(38)40-30(2,3)4)33-27-26-20(8-11-32-28(26)37)15-23(35-27)24-16-31-17-25(34-24)39-5/h6-8,11,14-17,19H,9-10,12-13H2,1-5H3,(H,32,37)(H,33,35).
What are the key properties of tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 542.64 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66925689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).