3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione

C50H56N8O21 — CID 145070161

IUPAC3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
SMILESO=C1NC(=O)C(O)(O)C(O)(O)C1N1C(=O)c2cccc(NCc3ccccc3CN3CCOCC3)c2C1(O)O.O=C1c2cccc(NCc3ccccc3CN3CCOCC3)c2C(O)(O)N1C1(O)C(=O)NC(=O)C(O)(O)C1(O)O
InChIInChI=1S/C25H28N4O11.C25H28N4O10/c30-19-16-6-3-7-17(26-12-14-4-1-2-5-15(14)13-28-8-10-40-11-9-28)18(16)24(36,37)29(19)22(33)20(31)27-21(32)23(34,35)25(22,38)39;30-20-19(23(33,34)24(35,36)22(32)27-20)29-21(31)16-6-3-7-17(18(16)25(29,37)38)26-12-14-4-1-2-5-15(14)13-28-8-10-39-11-9-28/h1-7,26,33-39H,8-13H2,(H,27,31,32);1-7,19,26,33-38H,8-13H2,(H,27,30,32)
InChIKeyBXNXPAMJPJIKTL-UHFFFAOYSA-N
MW1105.03 g/mol
LogP-6.54
Rot. Bonds12

About 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione

3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione (PubChem CID 145070161) has the molecular formula C50H56N8O21 and a molecular weight of 1105.03 g/mol. Its IUPAC name is 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
PubChem CID145070161
Molecular FormulaC50H56N8O21
Molecular Weight1105.03 g/mol
Exact Mass1104.36
IUPAC Name3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
SMILESO=C1NC(=O)C(O)(O)C(O)(O)C1N1C(=O)c2cccc(NCc3ccccc3CN3CCOCC3)c2C1(O)O.O=C1c2cccc(NCc3ccccc3CN3CCOCC3)c2C(O)(O)N1C1(O)C(=O)NC(=O)C(O)(O)C1(O)O
InChIInChI=1S/C25H28N4O11.C25H28N4O10/c30-19-16-6-3-7-17(26-12-14-4-1-2-5-15(14)13-28-8-10-40-11-9-28)18(16)24(36,37)29(19)22(33)20(31)27-21(32)23(34,35)25(22,38)39;30-20-19(23(33,34)24(35,36)22(32)27-20)29-21(31)16-6-3-7-17(18(16)25(29,37)38)26-12-14-4-1-2-5-15(14)13-28-8-10-39-11-9-28/h1-7,26,33-39H,8-13H2,(H,27,31,32);1-7,19,26,33-38H,8-13H2,(H,27,30,32)
InChIKeyBXNXPAMJPJIKTL-UHFFFAOYSA-N
XLogP-6.54
TPSA444.95 Ų
H-Bond Donors17
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.03
LogP ≤ 5-6.54
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The IUPAC name of 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione (CID 145070161) is 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione.
What is the SMILES notation for 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The canonical SMILES for 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione is O=C1NC(=O)C(O)(O)C(O)(O)C1N1C(=O)c2cccc(NCc3ccccc3CN3CCOCC3)c2C1(O)O.O=C1c2cccc(NCc3ccccc3CN3CCOCC3)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-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The InChIKey is BXNXPAMJPJIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O11.C25H28N4O10/c30-19-16-6-3-7-17(26-12-14-4-1-2-5-15(14)13-28-8-10-40-11-9-28)18(16)24(36,37)29(19)22(33)20(31)27-21(32)23(34,35)25(22,38)39;30-20-19(23(33,34)24(35,36)22(32)27-20)29-21(31)16-6-3-7-17(18(16)25(29,37)38)26-12-14-4-1-2-5-15(14)13-28-8-10-39-11-9-28/h1-7,26,33-39H,8-13H2,(H,27,31,32);1-7,19,26,33-38H,8-13H2,(H,27,30,32).
What are the key properties of 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione has a molecular weight of 1105.03 g/mol, XLogP of -6.54, 12 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,4,4,5,5-pentahydroxypiperidine-2,6-dione;5-[1,1-dihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).