2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide

C27H34N4O10 — CID 145070587

About 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide

2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide (PubChem CID 145070587) has the molecular formula C27H34N4O10 and a molecular weight of 574.59 g/mol. Its IUPAC name is 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide.

Molecular Properties

• Compound Name: 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide
• PubChem CID: 145070587
• Molecular Formula: C27H34N4O10
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide
• SMILES: C=CC(O)(O)C(O)(O)C(O)(C(=O)NC)N1C(=O)c2cccc(NCc3ccc(CN4CCOCC4)cc3)c2C1(O)O
• InChI: InChI=1S/C27H34N4O10/c1-3-24(34,35)27(39,40)25(36,23(33)28-2)31-22(32)19-5-4-6-20(21(19)26(31,37)38)29-15-17-7-9-18(10-8-17)16-30-11-13-41-14-12-30/h3-10,29,34-40H,1,11-16H2,2H3,(H,28,33)
• InChIKey: WWGYCJOYHDHLSV-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 215.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide?

The IUPAC name of 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide (CID 145070587) is 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide.

What is the SMILES notation for 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide?

The canonical SMILES for 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide is C=CC(O)(O)C(O)(O)C(O)(C(=O)NC)N1C(=O)c2cccc(NCc3ccc(CN4CCOCC4)cc3)c2C1(O)O.

What is the InChIKey of 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide?

The InChIKey is WWGYCJOYHDHLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O10/c1-3-24(34,35)27(39,40)25(36,23(33)28-2)31-22(32)19-5-4-6-20(21(19)26(31,37)38)29-15-17-7-9-18(10-8-17)16-30-11-13-41-14-12-30/h3-10,29,34-40H,1,11-16H2,2H3,(H,28,33).

What are the key properties of 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide?

2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide has a molecular weight of 574.59 g/mol, XLogP of -2.34, 10 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide is sourced from PubChem (CID 145070587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).