(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione

C33H31N5O4 — CID 91033485

About (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione

(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione (PubChem CID 91033485) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione
• PubChem CID: 91033485
• Molecular Formula: C33H31N5O4
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.24
• IUPAC Name: (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione
• SMILES: CC#CCOc1ccc2cn(C[C@@]3(c4ccc(-c5ccc6c(c5)CNN6CC5CC5)cc4)NC(=O)NC3=O)c(O)c2c1
• InChI: InChI=1S/C33H31N5O4/c1-2-3-14-42-27-12-8-24-19-37(30(39)28(24)16-27)20-33(31(40)35-32(41)36-33)26-10-6-22(7-11-26)23-9-13-29-25(15-23)17-34-38(29)18-21-4-5-21/h6-13,15-16,19,21,34,39H,4-5,14,17-18,20H2,1H3,(H2,35,36,40,41)/t33-/m0/s1
• InChIKey: FQMMTNCPVZJIEI-XIFFEERXSA-N
• XLogP: 4.39
• TPSA: 107.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione (CID 91033485) is (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione is CC#CCOc1ccc2cn(C[C@@]3(c4ccc(-c5ccc6c(c5)CNN6CC5CC5)cc4)NC(=O)NC3=O)c(O)c2c1.

What is the InChIKey of (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione?

The InChIKey is FQMMTNCPVZJIEI-XIFFEERXSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-2-3-14-42-27-12-8-24-19-37(30(39)28(24)16-27)20-33(31(40)35-32(41)36-33)26-10-6-22(7-11-26)23-9-13-29-25(15-23)17-34-38(29)18-21-4-5-21/h6-13,15-16,19,21,34,39H,4-5,14,17-18,20H2,1H3,(H2,35,36,40,41)/t33-/m0/s1.

What are the key properties of (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione?

(5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione has a molecular weight of 561.64 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(6-but-2-ynoxy-1-hydroxyisoindol-2-yl)methyl]-5-[4-[1-(cyclopropylmethyl)-2,3-dihydroindazol-5-yl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91033485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).