1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one

C25H32ClN3O6 — CID 118946335

About 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one

1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one (PubChem CID 118946335) has the molecular formula C25H32ClN3O6 and a molecular weight of 506.00 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
• PubChem CID: 118946335
• Molecular Formula: C25H32ClN3O6
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.20
• IUPAC Name: 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
• SMILES: COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(Cl)cn2)C1
• InChI: InChI=1S/C25H32ClN3O6/c1-15(31)25(2)14-29(24(33)20(32)13-30)12-19(25)16-4-6-21(34-3)22(8-16)35-18-10-28(11-18)23-7-5-17(26)9-27-23/h4-9,15,18-20,30-32H,10-14H2,1-3H3/t15-,19+,20?,25+/m1/s1
• InChIKey: JIEGENLGWZJCAL-OXAYVORTSA-N
• XLogP: 1.68
• TPSA: 115.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?

The IUPAC name of 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one (CID 118946335) is 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one.

What is the SMILES notation for 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?

The canonical SMILES for 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one is COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(Cl)cn2)C1.

What is the InChIKey of 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?

The InChIKey is JIEGENLGWZJCAL-OXAYVORTSA-N. The full InChI is InChI=1S/C25H32ClN3O6/c1-15(31)25(2)14-29(24(33)20(32)13-30)12-19(25)16-4-6-21(34-3)22(8-16)35-18-10-28(11-18)23-7-5-17(26)9-27-23/h4-9,15,18-20,30-32H,10-14H2,1-3H3/t15-,19+,20?,25+/m1/s1.

What are the key properties of 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one?

1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 506.00 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 118946335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).