2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile

C30H38N4O6 — CID 154945376

About 2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile

2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile (PubChem CID 154945376) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile
• PubChem CID: 154945376
• Molecular Formula: C30H38N4O6
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.28
• IUPAC Name: 2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile
• SMILES: COc1ccc([C@@H]2CN(C(=O)C3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2cc(C#N)c(C)cn2)C1
• InChI: InChI=1S/C30H38N4O6/c1-18-12-32-27(10-21(18)11-31)33-13-22(14-33)39-25-9-20(7-8-24(25)37-6)23-15-34(17-30(23,5)19(2)35)28(36)26-16-38-29(3,4)40-26/h7-10,12,19,22-23,26,35H,13-17H2,1-6H3/t19-,23+,26?,30+/m1/s1
• InChIKey: VPTRRBSISSBDPM-CGXKBOQPSA-N
• XLogP: 3.00
• TPSA: 117.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile (CID 154945376) is 2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile.

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

The canonical SMILES for 2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile is COc1ccc([C@@H]2CN(C(=O)C3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2cc(C#N)c(C)cn2)C1.

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

The InChIKey is VPTRRBSISSBDPM-CGXKBOQPSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-18-12-32-27(10-21(18)11-31)33-13-22(14-33)39-25-9-20(7-8-24(25)37-6)23-15-34(17-30(23,5)19(2)35)28(36)26-16-38-29(3,4)40-26/h7-10,12,19,22-23,26,35H,13-17H2,1-6H3/t19-,23+,26?,30+/m1/s1.

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

2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile has a molecular weight of 550.66 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(3S,4S)-1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-4-[(1R)-1-hydroxyethyl]-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-5-methylpyridine-4-carbonitrile is sourced from PubChem (CID 154945376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).