8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C30H34N6O3 — CID 164539724

IUPAC8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCOc1cc(OC)cc(N(CC2CC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)c1
InChIInChI=1S/C30H34N6O3/c1-34(29-26(17-32)30(37)35(2)27-12-7-20(16-31)33-28(27)29)21-8-10-22(11-9-21)36(18-19-5-6-19)23-13-24(38-3)15-25(14-23)39-4/h7,12-15,19,21-22H,5-6,8-11,18H2,1-4H3
InChIKeyLCEGBBJPJXAIJX-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.36
Rot. Bonds8

About 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539724) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID164539724
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCOc1cc(OC)cc(N(CC2CC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)c1
InChIInChI=1S/C30H34N6O3/c1-34(29-26(17-32)30(37)35(2)27-12-7-20(16-31)33-28(27)29)21-8-10-22(11-9-21)36(18-19-5-6-19)23-13-24(38-3)15-25(14-23)39-4/h7,12-15,19,21-22H,5-6,8-11,18H2,1-4H3
InChIKeyLCEGBBJPJXAIJX-UHFFFAOYSA-N
XLogP4.36
TPSA107.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539677
8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539532
8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539618
8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539765
8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539874
8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539537
4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 164539836
8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(cyclohexylmethyl)-4-fluoroaniline
CID 164539528
8-[[4-[N-(cyclopropylmethyl)-3-fluoro-5-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 164539546
6-bromo-1-methyl-4-[methyl-(4-methylcyclohexyl)amino]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 170792046
5-methyl-8-[methyl-[4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]cyclohexyl]amino]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 168962840
8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 168962548

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539724) is 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is COc1cc(OC)cc(N(CC2CC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)c1.
What is the InChIKey of 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is LCEGBBJPJXAIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-34(29-26(17-32)30(37)35(2)27-12-7-20(16-31)33-28(27)29)21-8-10-22(11-9-21)36(18-19-5-6-19)23-13-24(38-3)15-25(14-23)39-4/h7,12-15,19,21-22H,5-6,8-11,18H2,1-4H3.
What are the key properties of 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 526.64 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).