5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one

C30H36FN3O9 — CID 145070821

IUPAC5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one
SMILESC=C1c2cccc(OCc3cccc(CN4CC(C)CC(C)C4)c3F)c2C(O)(O)N1C1(O)C(=C)NC(=O)C(O)(O)C1(O)O
InChIInChI=1S/C30H36FN3O9/c1-16-11-17(2)13-33(12-16)14-20-7-5-8-21(25(20)31)15-43-23-10-6-9-22-18(3)34(29(39,40)24(22)23)27(36)19(4)32-26(35)28(37,38)30(27,41)42/h5-10,16-17,36-42H,3-4,11-15H2,1-2H3,(H,32,35)
InChIKeyDFRFTRLRCGLFTK-UHFFFAOYSA-N
MW601.63 g/mol
LogP-0.04
Rot. Bonds6

About 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one

5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one (PubChem CID 145070821) has the molecular formula C30H36FN3O9 and a molecular weight of 601.63 g/mol. Its IUPAC name is 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one.

Molecular Properties

Compound Name5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one
PubChem CID145070821
Molecular FormulaC30H36FN3O9
Molecular Weight601.63 g/mol
Exact Mass601.24
IUPAC Name5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one
SMILESC=C1c2cccc(OCc3cccc(CN4CC(C)CC(C)C4)c3F)c2C(O)(O)N1C1(O)C(=C)NC(=O)C(O)(O)C1(O)O
InChIInChI=1S/C30H36FN3O9/c1-16-11-17(2)13-33(12-16)14-20-7-5-8-21(25(20)31)15-43-23-10-6-9-22-18(3)34(29(39,40)24(22)23)27(36)19(4)32-26(35)28(37,38)30(27,41)42/h5-10,16-17,36-42H,3-4,11-15H2,1-2H3,(H,32,35)
InChIKeyDFRFTRLRCGLFTK-UHFFFAOYSA-N
XLogP-0.04
TPSA186.42 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 5-0.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one?
The IUPAC name of 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one (CID 145070821) is 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one.
What is the SMILES notation for 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one?
The canonical SMILES for 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one is C=C1c2cccc(OCc3cccc(CN4CC(C)CC(C)C4)c3F)c2C(O)(O)N1C1(O)C(=C)NC(=O)C(O)(O)C1(O)O.
What is the InChIKey of 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one?
The InChIKey is DFRFTRLRCGLFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O9/c1-16-11-17(2)13-33(12-16)14-20-7-5-8-21(25(20)31)15-43-23-10-6-9-22-18(3)34(29(39,40)24(22)23)27(36)19(4)32-26(35)28(37,38)30(27,41)42/h5-10,16-17,36-42H,3-4,11-15H2,1-2H3,(H,32,35).
What are the key properties of 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one?
5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one has a molecular weight of 601.63 g/mol, XLogP of -0.04, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methoxy]-1,1-dihydroxy-3-methylideneisoindol-2-yl]-3,3,4,4,5-pentahydroxy-6-methylidenepiperidin-2-one is sourced from PubChem (CID 145070821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).