[8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid

C29H36F3N3O6 — CID 158138121

IUPAC[8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(CO)cc(NC(C)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O3.C5H8O3/c1-14-10-20(32-3)30-22-19(29-15(2)6-5-9-28)11-16(13-31)23(21(14)22)33-18-8-4-7-17(12-18)24(25,26)27;1-4(6)2-3-5(7)8/h4,7-8,10-12,15,29,31H,5-6,9,13,28H2,1-3H3;2-3H2,1H3,(H,7,8)
InChIKeyZKPUORYYIJAPAM-UHFFFAOYSA-N
MW579.62 g/mol
LogP5.83
Rot. Bonds12

About [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid

[8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid (PubChem CID 158138121) has the molecular formula C29H36F3N3O6 and a molecular weight of 579.62 g/mol. Its IUPAC name is [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid.

Molecular Properties

Compound Name[8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid
PubChem CID158138121
Molecular FormulaC29H36F3N3O6
Molecular Weight579.62 g/mol
Exact Mass579.26
IUPAC Name[8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(CO)cc(NC(C)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O3.C5H8O3/c1-14-10-20(32-3)30-22-19(29-15(2)6-5-9-28)11-16(13-31)23(21(14)22)33-18-8-4-7-17(12-18)24(25,26)27;1-4(6)2-3-5(7)8/h4,7-8,10-12,15,29,31H,5-6,9,13,28H2,1-3H3;2-3H2,1H3,(H,7,8)
InChIKeyZKPUORYYIJAPAM-UHFFFAOYSA-N
XLogP5.83
TPSA144.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid?
The IUPAC name of [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid (CID 158138121) is [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid.
What is the SMILES notation for [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid?
The canonical SMILES for [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid is CC(=O)CCC(=O)O.COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(CO)cc(NC(C)CCCN)c2n1.
What is the InChIKey of [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid?
The InChIKey is ZKPUORYYIJAPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3.C5H8O3/c1-14-10-20(32-3)30-22-19(29-15(2)6-5-9-28)11-16(13-31)23(21(14)22)33-18-8-4-7-17(12-18)24(25,26)27;1-4(6)2-3-5(7)8/h4,7-8,10-12,15,29,31H,5-6,9,13,28H2,1-3H3;2-3H2,1H3,(H,7,8).
What are the key properties of [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid?
[8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid has a molecular weight of 579.62 g/mol, XLogP of 5.83, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid is sourced from PubChem (CID 158138121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).