N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide

C32H33N5O4S — CID 160778903

About N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide

N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide (PubChem CID 160778903) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 160778903
• Molecular Formula: C32H33N5O4S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.23
• IUPAC Name: N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cccc(-c2cnc(CCCc3ccccc3)c(=O)n2CC(=O)CCc2cc3cnccc3[nH]2)c1
• InChI: InChI=1S/C32H33N5O4S/c1-42(40,41)35-19-24-10-5-11-25(17-24)31-21-34-30(12-6-9-23-7-3-2-4-8-23)32(39)37(31)22-28(38)14-13-27-18-26-20-33-16-15-29(26)36-27/h2-5,7-8,10-11,15-18,20-21,35-36H,6,9,12-14,19,22H2,1H3
• InChIKey: SAHSPIBTANDSFJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide (CID 160778903) is N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cccc(-c2cnc(CCCc3ccccc3)c(=O)n2CC(=O)CCc2cc3cnccc3[nH]2)c1.

What is the InChIKey of N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is SAHSPIBTANDSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-42(40,41)35-19-24-10-5-11-25(17-24)31-21-34-30(12-6-9-23-7-3-2-4-8-23)32(39)37(31)22-28(38)14-13-27-18-26-20-33-16-15-29(26)36-27/h2-5,7-8,10-11,15-18,20-21,35-36H,6,9,12-14,19,22H2,1H3.

What are the key properties of N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide?

N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 583.71 g/mol, XLogP of 4.21, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 160778903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).