5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one

C48H49ClN10O6S — CID 87192135

IUPAC5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCNC(=O)c1ccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C(C)=O)CC4)cc3)n2)cn1.CS(=O)(=O)N1CCCC(c2ccc(Nc3nc(Cl)cc4cc[nH]c(=O)c34)cc2)C1
InChIInChI=1S/C28H28N6O3.C20H21ClN4O3S/c1-17(35)34-13-10-19(11-14-34)18-3-6-22(7-4-18)32-26-25-20(9-12-30-28(25)37)15-24(33-26)21-5-8-23(31-16-21)27(36)29-2;1-29(27,28)25-10-2-3-15(12-25)13-4-6-16(7-5-13)23-19-18-14(11-17(21)24-19)8-9-22-20(18)26/h3-9,12,15-16,19H,10-11,13-14H2,1-2H3,(H,29,36)(H,30,37)(H,32,33);4-9,11,15H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)
InChIKeyTTZJIAQWSJWAJK-UHFFFAOYSA-N
MW929.50 g/mol
LogP7.27
Rot. Bonds9

About 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one

5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 87192135) has the molecular formula C48H49ClN10O6S and a molecular weight of 929.50 g/mol. Its IUPAC name is 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one
PubChem CID87192135
Molecular FormulaC48H49ClN10O6S
Molecular Weight929.50 g/mol
Exact Mass928.32
IUPAC Name5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCNC(=O)c1ccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C(C)=O)CC4)cc3)n2)cn1.CS(=O)(=O)N1CCCC(c2ccc(Nc3nc(Cl)cc4cc[nH]c(=O)c34)cc2)C1
InChIInChI=1S/C28H28N6O3.C20H21ClN4O3S/c1-17(35)34-13-10-19(11-14-34)18-3-6-22(7-4-18)32-26-25-20(9-12-30-28(25)37)15-24(33-26)21-5-8-23(31-16-21)27(36)29-2;1-29(27,28)25-10-2-3-15(12-25)13-4-6-16(7-5-13)23-19-18-14(11-17(21)24-19)8-9-22-20(18)26/h3-9,12,15-16,19H,10-11,13-14H2,1-2H3,(H,29,36)(H,30,37)(H,32,33);4-9,11,15H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)
InChIKeyTTZJIAQWSJWAJK-UHFFFAOYSA-N
XLogP7.27
TPSA215.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.50
LogP ≤ 57.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one (CID 87192135) is 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one is CNC(=O)c1ccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(C(C)=O)CC4)cc3)n2)cn1.CS(=O)(=O)N1CCCC(c2ccc(Nc3nc(Cl)cc4cc[nH]c(=O)c34)cc2)C1.
What is the InChIKey of 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is TTZJIAQWSJWAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3.C20H21ClN4O3S/c1-17(35)34-13-10-19(11-14-34)18-3-6-22(7-4-18)32-26-25-20(9-12-30-28(25)37)15-24(33-26)21-5-8-23(31-16-21)27(36)29-2;1-29(27,28)25-10-2-3-15(12-25)13-4-6-16(7-5-13)23-19-18-14(11-17(21)24-19)8-9-22-20(18)26/h3-9,12,15-16,19H,10-11,13-14H2,1-2H3,(H,29,36)(H,30,37)(H,32,33);4-9,11,15H,2-3,10,12H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one?
5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 929.50 g/mol, XLogP of 7.27, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-N-methylpyridine-2-carboxamide;6-chloro-8-[4-(1-methylsulfonylpiperidin-3-yl)anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 87192135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).