2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile

C20H28N4O2 — CID 56895240

IUPAC2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)n1
InChIInChI=1S/C20H28N4O2/c1-14-11-15(2)22-20(17(14)12-21)23-9-7-18-16(13-23)5-6-19(26)24(18)8-3-4-10-25/h11,16,18,25H,3-10,13H2,1-2H3/t16-,18+/m0/s1
InChIKeyQAWLKEMIXVSPJF-FUHWJXTLSA-N
MW356.47 g/mol
LogP2.16
Rot. Bonds5

About 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 56895240) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID56895240
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)n1
InChIInChI=1S/C20H28N4O2/c1-14-11-15(2)22-20(17(14)12-21)23-9-7-18-16(13-23)5-6-19(26)24(18)8-3-4-10-25/h11,16,18,25H,3-10,13H2,1-2H3/t16-,18+/m0/s1
InChIKeyQAWLKEMIXVSPJF-FUHWJXTLSA-N
XLogP2.16
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 120926914
4-[(4aR,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 97067599
2-(3-hydroxypiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658799
N-tert-butyl-1-(3-cyano-4,6-dimethyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 155799749
(4aS,8aR)-1-(4-hydroxybutyl)-6-(pyrrolidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913416
(4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methylthiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56916742
(4aS,8aR)-6-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732645
2-(3-ethyl-4-methylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 63621643
2-(3-formylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 55100699
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898901
(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164639364
(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70713237

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 56895240) is 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)n1.
What is the InChIKey of 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is QAWLKEMIXVSPJF-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14-11-15(2)22-20(17(14)12-21)23-9-7-18-16(13-23)5-6-19(26)24(18)8-3-4-10-25/h11,16,18,25H,3-10,13H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 356.47 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 56895240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).