[5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C26H30N4O5S — CID 122526842

About [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 122526842) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• PubChem CID: 122526842
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• SMILES: O=C(c1nn(-c2ccc(CN3CCC(O)C3)cc2)c2c1CS(O)(O)c1ccccc1-2)N1CCOCC1
• InChI: InChI=1S/C26H30N4O5S/c31-20-9-10-28(16-20)15-18-5-7-19(8-6-18)30-25-21-3-1-2-4-23(21)36(33,34)17-22(25)24(27-30)26(32)29-11-13-35-14-12-29/h1-8,20,31,33-34H,9-17H2
• InChIKey: KNDLUPMWURZLTD-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 111.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The IUPAC name of [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 122526842) is [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2ccc(CN3CCC(O)C3)cc2)c2c1CS(O)(O)c1ccccc1-2)N1CCOCC1.

What is the InChIKey of [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The InChIKey is KNDLUPMWURZLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c31-20-9-10-28(16-20)15-18-5-7-19(8-6-18)30-25-21-3-1-2-4-23(21)36(33,34)17-22(25)24(27-30)26(32)29-11-13-35-14-12-29/h1-8,20,31,33-34H,9-17H2.

What are the key properties of [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

[5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 510.62 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122526842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).