5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide

C26H27ClN4O5 — CID 164535978

About 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide

5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide (PubChem CID 164535978) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide
• PubChem CID: 164535978
• Molecular Formula: C26H27ClN4O5
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide
• SMILES: COc1nc(-c2ccn(C)c2)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H27ClN4O5/c1-30-9-7-17(14-30)23-22(36-20-8-10-31-19(11-20)15-35-26(31)33)12-21(25(29-23)34-2)24(32)28-13-16-3-5-18(27)6-4-16/h3-7,9,12,14,19-20H,8,10-11,13,15H2,1-2H3,(H,28,32)/t19-,20-/m0/s1
• InChIKey: RWMSZRSVAGYSLL-PMACEKPBSA-N
• XLogP: 4.04
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide?

The IUPAC name of 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide (CID 164535978) is 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide.

What is the SMILES notation for 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide?

The canonical SMILES for 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide is COc1nc(-c2ccn(C)c2)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1.

What is the InChIKey of 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide?

The InChIKey is RWMSZRSVAGYSLL-PMACEKPBSA-N. The full InChI is InChI=1S/C26H27ClN4O5/c1-30-9-7-17(14-30)23-22(36-20-8-10-31-19(11-20)15-35-26(31)33)12-21(25(29-23)34-2)24(32)28-13-16-3-5-18(27)6-4-16/h3-7,9,12,14,19-20H,8,10-11,13,15H2,1-2H3,(H,28,32)/t19-,20-/m0/s1.

What are the key properties of 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide?

5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide has a molecular weight of 510.98 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1-methylpyrrol-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 164535978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).