1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile

C27H32N8O — CID 118343331

IUPAC1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile
SMILESCCOc1cc(-c2nncn2C)ccc1NN1C=Cc2cc(C)nc(N3CCC(C)(C#N)CC3)c2C1
InChIInChI=1S/C27H32N8O/c1-5-36-24-15-21(25-31-29-18-33(25)4)6-7-23(24)32-35-11-8-20-14-19(2)30-26(22(20)16-35)34-12-9-27(3,17-28)10-13-34/h6-8,11,14-15,18,32H,5,9-10,12-13,16H2,1-4H3
InChIKeyOWOWSOJKLPQXTO-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.53
Rot. Bonds6

About 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile

1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile (PubChem CID 118343331) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile
PubChem CID118343331
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile
SMILESCCOc1cc(-c2nncn2C)ccc1NN1C=Cc2cc(C)nc(N3CCC(C)(C#N)CC3)c2C1
InChIInChI=1S/C27H32N8O/c1-5-36-24-15-21(25-31-29-18-33(25)4)6-7-23(24)32-35-11-8-20-14-19(2)30-26(22(20)16-35)34-12-9-27(3,17-28)10-13-34/h6-8,11,14-15,18,32H,5,9-10,12-13,16H2,1-4H3
InChIKeyOWOWSOJKLPQXTO-UHFFFAOYSA-N
XLogP4.53
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile (CID 118343331) is 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile is CCOc1cc(-c2nncn2C)ccc1NN1C=Cc2cc(C)nc(N3CCC(C)(C#N)CC3)c2C1.
What is the InChIKey of 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is OWOWSOJKLPQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-5-36-24-15-21(25-31-29-18-33(25)4)6-7-23(24)32-35-11-8-20-14-19(2)30-26(22(20)16-35)34-12-9-27(3,17-28)10-13-34/h6-8,11,14-15,18,32H,5,9-10,12-13,16H2,1-4H3.
What are the key properties of 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile?
1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 484.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-3-methyl-8H-2,7-naphthyridin-1-yl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 118343331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).