1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone

C29H39N5O2 — CID 142770908

IUPAC1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(C)c(O)c(C)c3)nc2c1NC1CCC(CN(C)CN(C)C)CC1
InChIInChI=1S/C29H39N5O2/c1-18-13-22(14-19(2)29(18)36)25-11-12-26-28(32-25)27(24(15-30-26)20(3)35)31-23-9-7-21(8-10-23)16-34(6)17-33(4)5/h11-15,21,23,36H,7-10,16-17H2,1-6H3,(H,30,31)
InChIKeyKOJVADWGSCJAPX-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.24
Rot. Bonds8

About 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone

1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone (PubChem CID 142770908) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone
PubChem CID142770908
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(C)c(O)c(C)c3)nc2c1NC1CCC(CN(C)CN(C)C)CC1
InChIInChI=1S/C29H39N5O2/c1-18-13-22(14-19(2)29(18)36)25-11-12-26-28(32-25)27(24(15-30-26)20(3)35)31-23-9-7-21(8-10-23)16-34(6)17-33(4)5/h11-15,21,23,36H,7-10,16-17H2,1-6H3,(H,30,31)
InChIKeyKOJVADWGSCJAPX-UHFFFAOYSA-N
XLogP5.24
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-pyrimidin-5-yl-1,5-naphthyridin-3-yl]ethanone
CID 141407148
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-methoxyphenyl)-1,5-naphthyridin-3-yl]ethanone
CID 71666639
N-[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-2-aminopropanamide
CID 136927281
[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 136927340
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride
CID 162327792
2-[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]-2-oxoacetic acid
CID 150030163
[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 136927350
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
5-[8-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-7-ethyl-1,5-naphthyridin-2-yl]pyrimidine-2-carbonitrile
CID 152612011
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716086
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1,5-naphthyridin-3-yl]ethanone
CID 136927299
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
CID 66716872

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone?
The IUPAC name of 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone (CID 142770908) is 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(C)c(O)c(C)c3)nc2c1NC1CCC(CN(C)CN(C)C)CC1.
What is the InChIKey of 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone?
The InChIKey is KOJVADWGSCJAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-18-13-22(14-19(2)29(18)36)25-11-12-26-28(32-25)27(24(15-30-26)20(3)35)31-23-9-7-21(8-10-23)16-34(6)17-33(4)5/h11-15,21,23,36H,7-10,16-17H2,1-6H3,(H,30,31).
What are the key properties of 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone?
1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone has a molecular weight of 489.66 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone is sourced from PubChem (CID 142770908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).