(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one

C25H33N3O6 — CID 130337769

About (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one

(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 130337769) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
• PubChem CID: 130337769
• Molecular Formula: C25H33N3O6
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.24
• IUPAC Name: (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
• SMILES: COc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2cccnc2)C1
• InChI: InChI=1S/C25H33N3O6/c1-16(30)25(2)15-28(24(32)21(31)14-29)13-20(25)17-6-7-22(33-3)23(9-17)34-19-11-27(12-19)18-5-4-8-26-10-18/h4-10,16,19-21,29-31H,11-15H2,1-3H3/t16-,20+,21+,25+/m1/s1
• InChIKey: UVYYJLNECBGFFC-AQVRWDIJSA-N
• XLogP: 1.02
• TPSA: 115.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?

The IUPAC name of (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one (CID 130337769) is (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one is COc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2cccnc2)C1.

What is the InChIKey of (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?

The InChIKey is UVYYJLNECBGFFC-AQVRWDIJSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-16(30)25(2)15-28(24(32)21(31)14-29)13-20(25)17-6-7-22(33-3)23(9-17)34-19-11-27(12-19)18-5-4-8-26-10-18/h4-10,16,19-21,29-31H,11-15H2,1-3H3/t16-,20+,21+,25+/m1/s1.

What are the key properties of (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?

(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 471.55 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 130337769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).