2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one

C28H39N3O7 — CID 154945354

About 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one

2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 154945354) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
• PubChem CID: 154945354
• Molecular Formula: C28H39N3O7
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
• SMILES: COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)C(C)O)cc1OC1CN(c2ccc(OC(C)C)cn2)C1
• InChI: InChI=1S/C28H39N3O7/c1-17(2)37-20-7-9-26(29-11-20)30-12-21(13-30)38-25-10-19(6-8-24(25)36-5)22-14-31(27(35)23(34)15-32)16-28(22,4)18(3)33/h6-11,17-18,21-23,32-34H,12-16H2,1-5H3/t18?,22-,23?,28-/m0/s1
• InChIKey: BHGCEZPGCAZZFK-MUMPDNEYSA-N
• XLogP: 1.81
• TPSA: 124.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?

The IUPAC name of 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one (CID 154945354) is 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one is COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)C(C)O)cc1OC1CN(c2ccc(OC(C)C)cn2)C1.

What is the InChIKey of 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?

The InChIKey is BHGCEZPGCAZZFK-MUMPDNEYSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-17(2)37-20-7-9-26(29-11-20)30-12-21(13-30)38-25-10-19(6-8-24(25)36-5)22-14-31(27(35)23(34)15-32)16-28(22,4)18(3)33/h6-11,17-18,21-23,32-34H,12-16H2,1-5H3/t18?,22-,23?,28-/m0/s1.

What are the key properties of 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?

2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 529.63 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 154945354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).