8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one

C27H28N6O3S — CID 162426582

About 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one

8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one (PubChem CID 162426582) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one.

Molecular Properties

• Compound Name: 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one
• PubChem CID: 162426582
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one
• SMILES: Cn1nccc1-c1cc2c(cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc32)[nH]c1=O
• InChI: InChI=1S/C27H28N6O3S/c1-32-25(7-10-29-32)22-13-20-21-14-23(30-26(21)28-15-24(20)31-27(22)34)18-5-3-17(4-6-18)16-33-11-8-19(9-12-33)37(2,35)36/h3-7,10,13-15,19H,8-9,11-12,16H2,1-2H3,(H,28,30)(H,31,34)
• InChIKey: OIHLXNJVFDHUBK-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 116.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one?

The IUPAC name of 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one (CID 162426582) is 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one.

What is the SMILES notation for 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one?

The canonical SMILES for 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one is Cn1nccc1-c1cc2c(cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc32)[nH]c1=O.

What is the InChIKey of 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one?

The InChIKey is OIHLXNJVFDHUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-32-25(7-10-29-32)22-13-20-21-14-23(30-26(21)28-15-24(20)31-27(22)34)18-5-3-17(4-6-18)16-33-11-8-19(9-12-33)37(2,35)36/h3-7,10,13-15,19H,8-9,11-12,16H2,1-2H3,(H,28,30)(H,31,34).

What are the key properties of 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one?

8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one has a molecular weight of 516.63 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one is sourced from PubChem (CID 162426582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).