N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C26H31FN2O6 — CID 118653473

About N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 118653473) has the molecular formula C26H31FN2O6 and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
• PubChem CID: 118653473
• Molecular Formula: C26H31FN2O6
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.22
• IUPAC Name: N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
• SMILES: COc1ccnc(C(=O)N[C@H]2COC[C@H](CC3CC3)[C@@H](Cc3ccc(F)cc3)[C@H](C)OC2=O)c1O
• InChI: InChI=1S/C26H31FN2O6/c1-15-20(12-17-5-7-19(27)8-6-17)18(11-16-3-4-16)13-34-14-21(26(32)35-15)29-25(31)23-24(30)22(33-2)9-10-28-23/h5-10,15-16,18,20-21,30H,3-4,11-14H2,1-2H3,(H,29,31)/t15-,18-,20-,21-/m0/s1
• InChIKey: QAIKXZUXGQHTLZ-HGWQEYRNSA-N
• XLogP: 3.27
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

The IUPAC name of N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 118653473) is N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@H]2COC[C@H](CC3CC3)[C@@H](Cc3ccc(F)cc3)[C@H](C)OC2=O)c1O.

What is the InChIKey of N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

The InChIKey is QAIKXZUXGQHTLZ-HGWQEYRNSA-N. The full InChI is InChI=1S/C26H31FN2O6/c1-15-20(12-17-5-7-19(27)8-6-17)18(11-16-3-4-16)13-34-14-21(26(32)35-15)29-25(31)23-24(30)22(33-2)9-10-28-23/h5-10,15-16,18,20-21,30H,3-4,11-14H2,1-2H3,(H,29,31)/t15-,18-,20-,21-/m0/s1.

What are the key properties of N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 118653473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).