3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione

C25H28N3O12P — CID 139422093

About 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione

3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione (PubChem CID 139422093) has the molecular formula C25H28N3O12P and a molecular weight of 593.48 g/mol. Its IUPAC name is 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione
• PubChem CID: 139422093
• Molecular Formula: C25H28N3O12P
• Molecular Weight: 593.48 g/mol
• Exact Mass: 593.14
• IUPAC Name: 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione
• SMILES: O=C1c2cccc(OCc3ccc(CN4CCOCC4)cc3P)c2C(O)(O)N1C1(O)C(=O)NC(=O)C(O)(O)C1(O)O
• InChI: InChI=1S/C25H28N3O12P/c29-19-15-2-1-3-16(40-12-14-5-4-13(10-17(14)41)11-27-6-8-39-9-7-27)18(15)24(35,36)28(19)22(32)20(30)26-21(31)23(33,34)25(22,37)38/h1-5,10,32-38H,6-9,11-12,41H2,(H,26,30,31)
• InChIKey: SOYUVZZHOUNCBL-UHFFFAOYSA-N
• XLogP: -4.14
• TPSA: 229.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.48
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione?

The IUPAC name of 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione (CID 139422093) is 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione.

What is the SMILES notation for 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione?

The canonical SMILES for 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione is O=C1c2cccc(OCc3ccc(CN4CCOCC4)cc3P)c2C(O)(O)N1C1(O)C(=O)NC(=O)C(O)(O)C1(O)O.

What is the InChIKey of 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione?

The InChIKey is SOYUVZZHOUNCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O12P/c29-19-15-2-1-3-16(40-12-14-5-4-13(10-17(14)41)11-27-6-8-39-9-7-27)18(15)24(35,36)28(19)22(32)20(30)26-21(31)23(33,34)25(22,37)38/h1-5,10,32-38H,6-9,11-12,41H2,(H,26,30,31).

What are the key properties of 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione?

3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione has a molecular weight of 593.48 g/mol, XLogP of -4.14, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)-2-phosphanylphenyl]methoxy]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione is sourced from PubChem (CID 139422093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).