[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium

C25H29Cl2N4O2+ — CID 137160071

IUPAC[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(C[NH+](C)C)CC1
InChIInChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/p+1
InChIKeyDKZYXHCYPUVGAF-UHFFFAOYSA-O
MW488.44 g/mol
LogP4.63
Rot. Bonds6

About [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium

[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium (PubChem CID 137160071) has the molecular formula C25H29Cl2N4O2+ and a molecular weight of 488.44 g/mol. Its IUPAC name is [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium
PubChem CID137160071
Molecular FormulaC25H29Cl2N4O2+
Molecular Weight488.44 g/mol
Exact Mass487.17
IUPAC Name[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(C[NH+](C)C)CC1
InChIInChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/p+1
InChIKeyDKZYXHCYPUVGAF-UHFFFAOYSA-O
XLogP4.63
TPSA79.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium?
The IUPAC name of [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium (CID 137160071) is [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium.
What is the SMILES notation for [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium?
The canonical SMILES for [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(C[NH+](C)C)CC1.
What is the InChIKey of [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium?
The InChIKey is DKZYXHCYPUVGAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/p+1.
What are the key properties of [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium?
[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium has a molecular weight of 488.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium is sourced from PubChem (CID 137160071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).