propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate

C27H37N5O7S — CID 24997995

About propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate

propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 24997995) has the molecular formula C27H37N5O7S and a molecular weight of 575.69 g/mol. Its IUPAC name is propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
• PubChem CID: 24997995
• Molecular Formula: C27H37N5O7S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.24
• IUPAC Name: propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
• SMILES: CC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)CC3CCOCC3)CC2)nc1CN1CCCC1=O
• InChI: InChI=1S/C27H37N5O7S/c1-18(2)39-27(35)22-14-21(15-28)25(29-23(22)16-32-9-3-4-24(32)33)31-10-5-20(6-11-31)26(34)30-40(36,37)17-19-7-12-38-13-8-19/h14,18-20H,3-13,16-17H2,1-2H3,(H,30,34)
• InChIKey: XJBMMFKONZYFGU-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 159.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?

The IUPAC name of propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (CID 24997995) is propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?

The canonical SMILES for propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is CC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)CC3CCOCC3)CC2)nc1CN1CCCC1=O.

What is the InChIKey of propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?

The InChIKey is XJBMMFKONZYFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O7S/c1-18(2)39-27(35)22-14-21(15-28)25(29-23(22)16-32-9-3-4-24(32)33)31-10-5-20(6-11-31)26(34)30-40(36,37)17-19-7-12-38-13-8-19/h14,18-20H,3-13,16-17H2,1-2H3,(H,30,34).

What are the key properties of propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?

propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 575.69 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-cyano-6-[4-(oxan-4-ylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 24997995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).