6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one

C29H32N6O3 — CID 58166871

IUPAC6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCC(N5CCOCC5)CC4)cc3)n2)n1
InChIInChI=1S/C29H32N6O3/c1-37-26-18-30-17-25(33-26)24-16-21-10-11-31-29(36)27(21)28(34-24)32-22-6-2-19(3-7-22)20-4-8-23(9-5-20)35-12-14-38-15-13-35/h2-3,6-7,10-11,16-18,20,23H,4-5,8-9,12-15H2,1H3,(H,31,36)(H,32,34)
InChIKeyLVTKRSCXXLNEGK-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.49
Rot. Bonds6

About 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one

6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58166871) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58166871
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCC(N5CCOCC5)CC4)cc3)n2)n1
InChIInChI=1S/C29H32N6O3/c1-37-26-18-30-17-25(33-26)24-16-21-10-11-31-29(36)27(21)28(34-24)32-22-6-2-19(3-7-22)20-4-8-23(9-5-20)35-12-14-38-15-13-35/h2-3,6-7,10-11,16-18,20,23H,4-5,8-9,12-15H2,1H3,(H,31,36)(H,32,34)
InChIKeyLVTKRSCXXLNEGK-UHFFFAOYSA-N
XLogP4.49
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one (CID 58166871) is 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one is COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCC(N5CCOCC5)CC4)cc3)n2)n1.
What is the InChIKey of 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is LVTKRSCXXLNEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-37-26-18-30-17-25(33-26)24-16-21-10-11-31-29(36)27(21)28(34-24)32-22-6-2-19(3-7-22)20-4-8-23(9-5-20)35-12-14-38-15-13-35/h2-3,6-7,10-11,16-18,20,23H,4-5,8-9,12-15H2,1H3,(H,31,36)(H,32,34).
What are the key properties of 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one?
6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 512.61 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxypyrazin-2-yl)-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58166871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).