methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate

C29H32N6O4 — CID 58167458

IUPACmethyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCC(c2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2C)CC1
InChIInChI=1S/C29H32N6O4/c1-17-13-21(5-6-22(17)19-8-11-35(12-9-19)18(2)29(37)39-4)32-27-26-20(7-10-31-28(26)36)14-23(34-27)24-15-30-16-25(33-24)38-3/h5-7,10,13-16,18-19H,8-9,11-12H2,1-4H3,(H,31,36)(H,32,34)
InChIKeyCKAJQPYMORYXGC-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.18
Rot. Bonds7

About methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate

methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate (PubChem CID 58167458) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate
PubChem CID58167458
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Namemethyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCC(c2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2C)CC1
InChIInChI=1S/C29H32N6O4/c1-17-13-21(5-6-22(17)19-8-11-35(12-9-19)18(2)29(37)39-4)32-27-26-20(7-10-31-28(26)36)14-23(34-27)24-15-30-16-25(33-24)38-3/h5-7,10,13-16,18-19H,8-9,11-12H2,1-4H3,(H,31,36)(H,32,34)
InChIKeyCKAJQPYMORYXGC-UHFFFAOYSA-N
XLogP4.18
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate?
The IUPAC name of 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) is methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate is COC(=O)C(C)N1CCC(c2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2C)CC1.
What is the InChIKey of methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate?
The InChIKey is CKAJQPYMORYXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-17-13-21(5-6-22(17)19-8-11-35(12-9-19)18(2)29(37)39-4)32-27-26-20(7-10-31-28(26)36)14-23(34-27)24-15-30-16-25(33-24)38-3/h5-7,10,13-16,18-19H,8-9,11-12H2,1-4H3,(H,31,36)(H,32,34).
What are the key properties of methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate?
methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate has a molecular weight of 528.61 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 58167458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).