dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C31H46FN5O5 — CID 10281910

IUPACdimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(NC(=O)NCCCN2CCC(NCCC(C)C)CC2)c1
InChIInChI=1S/C31H46FN5O5/c1-19(2)10-14-33-23-11-16-37(17-12-23)15-7-13-34-31(40)36-25-18-22(8-9-24(25)32)28-26(29(38)41-5)20(3)35-21(4)27(28)30(39)42-6/h8-9,18-19,23,28,33,35H,7,10-17H2,1-6H3,(H2,34,36,40)
InChIKeyDJTIQZSKXKLCQD-UHFFFAOYSA-N
MW587.74 g/mol
LogP4.02
Rot. Bonds12

About dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10281910) has the molecular formula C31H46FN5O5 and a molecular weight of 587.74 g/mol. Its IUPAC name is dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10281910
Molecular FormulaC31H46FN5O5
Molecular Weight587.74 g/mol
Exact Mass587.35
IUPAC Namedimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(NC(=O)NCCCN2CCC(NCCC(C)C)CC2)c1
InChIInChI=1S/C31H46FN5O5/c1-19(2)10-14-33-23-11-16-37(17-12-23)15-7-13-34-31(40)36-25-18-22(8-9-24(25)32)28-26(29(38)41-5)20(3)35-21(4)27(28)30(39)42-6/h8-9,18-19,23,28,33,35H,7,10-17H2,1-6H3,(H2,34,36,40)
InChIKeyDJTIQZSKXKLCQD-UHFFFAOYSA-N
XLogP4.02
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.74
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10281910) is dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(NC(=O)NCCCN2CCC(NCCC(C)C)CC2)c1.
What is the InChIKey of dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DJTIQZSKXKLCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN5O5/c1-19(2)10-14-33-23-11-16-37(17-12-23)15-7-13-34-31(40)36-25-18-22(8-9-24(25)32)28-26(29(38)41-5)20(3)35-21(4)27(28)30(39)42-6/h8-9,18-19,23,28,33,35H,7,10-17H2,1-6H3,(H2,34,36,40).
What are the key properties of dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 587.74 g/mol, XLogP of 4.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10281910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).