2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial

C30H40FN3O3 — CID 145070090

IUPAC2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial
SMILESC=CN(Cc1c(C)cccc1NCc1cccc(CN2CC(C)CC(C)C2)c1F)C(O)(C=O)CCC=O
InChIInChI=1S/C30H40FN3O3/c1-5-34(30(37,21-36)13-8-14-35)20-27-24(4)9-6-12-28(27)32-16-25-10-7-11-26(29(25)31)19-33-17-22(2)15-23(3)18-33/h5-7,9-12,14,21-23,32,37H,1,8,13,15-20H2,2-4H3
InChIKeyLECLTZKGWKPRSP-UHFFFAOYSA-N
MW509.67 g/mol
LogP5.04
Rot. Bonds13

About 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial

2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial (PubChem CID 145070090) has the molecular formula C30H40FN3O3 and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial.

Molecular Properties

Compound Name2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial
PubChem CID145070090
Molecular FormulaC30H40FN3O3
Molecular Weight509.67 g/mol
Exact Mass509.31
IUPAC Name2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial
SMILESC=CN(Cc1c(C)cccc1NCc1cccc(CN2CC(C)CC(C)C2)c1F)C(O)(C=O)CCC=O
InChIInChI=1S/C30H40FN3O3/c1-5-34(30(37,21-36)13-8-14-35)20-27-24(4)9-6-12-28(27)32-16-25-10-7-11-26(29(25)31)19-33-17-22(2)15-23(3)18-33/h5-7,9-12,14,21-23,32,37H,1,8,13,15-20H2,2-4H3
InChIKeyLECLTZKGWKPRSP-UHFFFAOYSA-N
XLogP5.04
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial?
The IUPAC name of 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial (CID 145070090) is 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial.
What is the SMILES notation for 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial?
The canonical SMILES for 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial is C=CN(Cc1c(C)cccc1NCc1cccc(CN2CC(C)CC(C)C2)c1F)C(O)(C=O)CCC=O.
What is the InChIKey of 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial?
The InChIKey is LECLTZKGWKPRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O3/c1-5-34(30(37,21-36)13-8-14-35)20-27-24(4)9-6-12-28(27)32-16-25-10-7-11-26(29(25)31)19-33-17-22(2)15-23(3)18-33/h5-7,9-12,14,21-23,32,37H,1,8,13,15-20H2,2-4H3.
What are the key properties of 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial?
2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial has a molecular weight of 509.67 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial is sourced from PubChem (CID 145070090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).