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

C62H74N12O7 — CID 161345597

IUPAC3-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
SMILESCOCC(C)(C)C(=O)N1CCC(c2ccc(Nc3nc(-c4cncc(C)n4)cc4cc[nH]c(=O)c34)cc2C)CC1.COCC(C)(C)C(=O)O.Cc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCNCC4)c(C)c3)n2)n1
InChIInChI=1S/C31H36N6O3.C25H26N6O.C6H12O3/c1-19-14-23(6-7-24(19)21-9-12-37(13-10-21)30(39)31(3,4)18-40-5)35-28-27-22(8-11-33-29(27)38)15-25(36-28)26-17-32-16-20(2)34-26;1-15-11-19(3-4-20(15)17-5-8-26-9-6-17)30-24-23-18(7-10-28-25(23)32)12-21(31-24)22-14-27-13-16(2)29-22;1-6(2,4-9-3)5(7)8/h6-8,11,14-17,21H,9-10,12-13,18H2,1-5H3,(H,33,38)(H,35,36);3-4,7,10-14,17,26H,5-6,8-9H2,1-2H3,(H,28,32)(H,30,31);4H2,1-3H3,(H,7,8)
InChIKeyVNGCKKRVLVTASB-UHFFFAOYSA-N
MW1099.35 g/mol
LogP10.07
Rot. Bonds14

About 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

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 (PubChem CID 161345597) has the molecular formula C62H74N12O7 and a molecular weight of 1099.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID161345597
Molecular FormulaC62H74N12O7
Molecular Weight1099.35 g/mol
Exact Mass1098.58
IUPAC Name3-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
SMILESCOCC(C)(C)C(=O)N1CCC(c2ccc(Nc3nc(-c4cncc(C)n4)cc4cc[nH]c(=O)c34)cc2C)CC1.COCC(C)(C)C(=O)O.Cc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCNCC4)c(C)c3)n2)n1
InChIInChI=1S/C31H36N6O3.C25H26N6O.C6H12O3/c1-19-14-23(6-7-24(19)21-9-12-37(13-10-21)30(39)31(3,4)18-40-5)35-28-27-22(8-11-33-29(27)38)15-25(36-28)26-17-32-16-20(2)34-26;1-15-11-19(3-4-20(15)17-5-8-26-9-6-17)30-24-23-18(7-10-28-25(23)32)12-21(31-24)22-14-27-13-16(2)29-22;1-6(2,4-9-3)5(7)8/h6-8,11,14-17,21H,9-10,12-13,18H2,1-5H3,(H,33,38)(H,35,36);3-4,7,10-14,17,26H,5-6,8-9H2,1-2H3,(H,28,32)(H,30,31);4H2,1-3H3,(H,7,8)
InChIKeyVNGCKKRVLVTASB-UHFFFAOYSA-N
XLogP10.07
TPSA255.22 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001099.35
LogP ≤ 510.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)(C)C(=O)N1CCC(c2ccc(Nc3nc(-c4cncc(C)n4)cc4cc[nH]c(=O)c34)cc2C)CC1.COCC(C)(C)C(=O)O.Cc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCNCC4)c(C)c3)n2)n1.
What is the InChIKey of 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?
The InChIKey is VNGCKKRVLVTASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3.C25H26N6O.C6H12O3/c1-19-14-23(6-7-24(19)21-9-12-37(13-10-21)30(39)31(3,4)18-40-5)35-28-27-22(8-11-33-29(27)38)15-25(36-28)26-17-32-16-20(2)34-26;1-15-11-19(3-4-20(15)17-5-8-26-9-6-17)30-24-23-18(7-10-28-25(23)32)12-21(31-24)22-14-27-13-16(2)29-22;1-6(2,4-9-3)5(7)8/h6-8,11,14-17,21H,9-10,12-13,18H2,1-5H3,(H,33,38)(H,35,36);3-4,7,10-14,17,26H,5-6,8-9H2,1-2H3,(H,28,32)(H,30,31);4H2,1-3H3,(H,7,8).
What are the key properties of 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?
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 has a molecular weight of 1099.35 g/mol, XLogP of 10.07, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161345597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).