6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile

C27H34N4O6 — CID 175036055

About 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile

6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 175036055) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile
• PubChem CID: 175036055
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile
• SMILES: COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)C(C)O)cc1OC1CN(c2ccc(C)c(C#N)n2)C1
• InChI: InChI=1S/C27H34N4O6/c1-16-5-8-25(29-21(16)10-28)30-11-19(12-30)37-24-9-18(6-7-23(24)36-4)20-13-31(26(35)22(34)14-32)15-27(20,3)17(2)33/h5-9,17,19-20,22,32-34H,11-15H2,1-4H3/t17?,20-,22?,27-/m0/s1
• InChIKey: NNGCPDWEDOEGJL-XIEOXWJSSA-N
• XLogP: 1.20
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile?

The IUPAC name of 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile (CID 175036055) is 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile.

What is the SMILES notation for 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile?

The canonical SMILES for 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile is COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)C(C)O)cc1OC1CN(c2ccc(C)c(C#N)n2)C1.

What is the InChIKey of 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile?

The InChIKey is NNGCPDWEDOEGJL-XIEOXWJSSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-16-5-8-25(29-21(16)10-28)30-11-19(12-30)37-24-9-18(6-7-23(24)36-4)20-13-31(26(35)22(34)14-32)15-27(20,3)17(2)33/h5-9,17,19-20,22,32-34H,11-15H2,1-4H3/t17?,20-,22?,27-/m0/s1.

What are the key properties of 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile?

6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 510.59 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 175036055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).