1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone

C20H30N2O2 — CID 135088613

IUPAC1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)cc1C
InChIInChI=1S/C20H30N2O2/c1-15-5-6-17(11-16(15)2)12-19(24)22-10-8-20(14-23)7-4-9-21(3)18(20)13-22/h5-6,11,18,23H,4,7-10,12-14H2,1-3H3/t18-,20-/m1/s1
InChIKeyHYMFYOMLMBTNTG-UYAOXDASSA-N
MW330.47 g/mol
LogP2.15
Rot. Bonds3

About 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone (PubChem CID 135088613) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone
PubChem CID135088613
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)cc1C
InChIInChI=1S/C20H30N2O2/c1-15-5-6-17(11-16(15)2)12-19(24)22-10-8-20(14-23)7-4-9-21(3)18(20)13-22/h5-6,11,18,23H,4,7-10,12-14H2,1-3H3/t18-,20-/m1/s1
InChIKeyHYMFYOMLMBTNTG-UYAOXDASSA-N
XLogP2.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone with MolForge

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Related Compounds

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
CID 135112798
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 135117870
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone
CID 135120025
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 135108380
1-[(4aS,8aS)-1-(2-hydroxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methoxyphenyl)ethanone
CID 135088854
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone
CID 135092043
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-3-methylphenyl)methanone
CID 135104401
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 135109176
2-(3,4-dimethylphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110766864

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone (CID 135088613) is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)cc1C.
What is the InChIKey of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is HYMFYOMLMBTNTG-UYAOXDASSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15-5-6-17(11-16(15)2)12-19(24)22-10-8-20(14-23)7-4-9-21(3)18(20)13-22/h5-6,11,18,23H,4,7-10,12-14H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone?
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 135088613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).