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

C27H37N3O6 — CID 175031657

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

2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(3-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 175031657) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(3-methyl-2-pyridinyl)pyrrolidin-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-(3-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
• PubChem CID: 175031657
• Molecular Formula: C27H37N3O6
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.27
• IUPAC Name: 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(3-methyl-2-pyridinyl)pyrrolidin-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)cc1OC1CCN(c2ncccc2C)C1
• InChI: InChI=1S/C27H37N3O6/c1-17-6-5-10-28-25(17)29-11-9-20(13-29)36-24-12-19(7-8-23(24)35-4)21-14-30(26(34)22(33)15-31)16-27(21,3)18(2)32/h5-8,10,12,18,20-22,31-33H,9,11,13-16H2,1-4H3/t18?,20?,21-,22?,27-/m0/s1
• InChIKey: ZDQFYVXSVDDASE-KXXNHZILSA-N
• XLogP: 1.72
• TPSA: 115.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(3-methyl-2-pyridinyl)pyrrolidin-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-(3-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one (CID 175031657) is 2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(3-methyl-2-pyridinyl)pyrrolidin-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-(3-methyl-2-pyridinyl)pyrrolidin-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-(3-methyl-2-pyridinyl)pyrrolidin-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)cc1OC1CCN(c2ncccc2C)C1.

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

The InChIKey is ZDQFYVXSVDDASE-KXXNHZILSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-17-6-5-10-28-25(17)29-11-9-20(13-29)36-24-12-19(7-8-23(24)35-4)21-14-30(26(34)22(33)15-31)16-27(21,3)18(2)32/h5-8,10,12,18,20-22,31-33H,9,11,13-16H2,1-4H3/t18?,20?,21-,22?,27-/m0/s1.

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

2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(3-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 499.61 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 175031657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).