8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one

C36H39N5O4S — CID 162426628

About 8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one

8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (PubChem CID 162426628) has the molecular formula C36H39N5O4S and a molecular weight of 637.81 g/mol. Its IUPAC name is 8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.

Molecular Properties

• Compound Name: 8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
• PubChem CID: 162426628
• Molecular Formula: C36H39N5O4S
• Molecular Weight: 637.81 g/mol
• Exact Mass: 637.27
• IUPAC Name: 8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
• SMILES: CC(=O)N1CC[C@H](c2cc3c4c(-c5ccccc5)c(-c5ccc(CN6CCC(S(C)(=O)=O)CC6)cc5)[nH]c4ncc3n(C)c2=O)C1
• InChI: InChI=1S/C36H39N5O4S/c1-23(42)41-18-13-27(22-41)29-19-30-31(39(2)36(29)43)20-37-35-33(30)32(25-7-5-4-6-8-25)34(38-35)26-11-9-24(10-12-26)21-40-16-14-28(15-17-40)46(3,44)45/h4-12,19-20,27-28H,13-18,21-22H2,1-3H3,(H,37,38)/t27-/m0/s1
• InChIKey: JCJAFENNAABOKB-MHZLTWQESA-N
• XLogP: 5.09
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.81
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (CID 162426628) is 8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.

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

The canonical SMILES for 8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is CC(=O)N1CC[C@H](c2cc3c4c(-c5ccccc5)c(-c5ccc(CN6CCC(S(C)(=O)=O)CC6)cc5)[nH]c4ncc3n(C)c2=O)C1.

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

The InChIKey is JCJAFENNAABOKB-MHZLTWQESA-N. The full InChI is InChI=1S/C36H39N5O4S/c1-23(42)41-18-13-27(22-41)29-19-30-31(39(2)36(29)43)20-37-35-33(30)32(25-7-5-4-6-8-25)34(38-35)26-11-9-24(10-12-26)21-40-16-14-28(15-17-40)46(3,44)45/h4-12,19-20,27-28H,13-18,21-22H2,1-3H3,(H,37,38)/t27-/m0/s1.

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

8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one has a molecular weight of 637.81 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is sourced from PubChem (CID 162426628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).