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

C19H28N2O2 — CID 110141523

IUPAC1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCC[C@@H]2N(C)CCC[C@@]21C
InChIInChI=1S/C19H28N2O2/c1-15-8-4-5-9-16(15)23-14-18(22)21-13-6-10-17-19(21,2)11-7-12-20(17)3/h4-5,8-9,17H,6-7,10-14H2,1-3H3/t17-,19-/m0/s1
InChIKeyDGKBYUCGOXGKQE-HKUYNNGSSA-N
MW316.44 g/mol
LogP2.85
Rot. Bonds3

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

1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 110141523) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID110141523
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCC[C@@H]2N(C)CCC[C@@]21C
InChIInChI=1S/C19H28N2O2/c1-15-8-4-5-9-16(15)23-14-18(22)21-13-6-10-17-19(21,2)11-7-12-20(17)3/h4-5,8-9,17H,6-7,10-14H2,1-3H3/t17-,19-/m0/s1
InChIKeyDGKBYUCGOXGKQE-HKUYNNGSSA-N
XLogP2.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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(5R)-7-(cyclopropylmethyl)-2-[2-(2-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97127379
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97117000
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97112903
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
1-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-2-(2-methylphenoxy)ethanone
CID 136533444
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
3-methyl-4-[2-(2-methylphenoxy)acetyl]piperazine-2,6-dione
CID 66061538
1-methyl-2-[2-(2-methylphenoxy)ethyl]pyrrolidine
CID 23339324
N'-[2-(2-methylphenoxy)acetyl]cyclobutanecarbohydrazide
CID 8696588

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone (CID 110141523) is 1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCC[C@@H]2N(C)CCC[C@@]21C.
What is the InChIKey of 1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is DGKBYUCGOXGKQE-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-8-4-5-9-16(15)23-14-18(22)21-13-6-10-17-19(21,2)11-7-12-20(17)3/h4-5,8-9,17H,6-7,10-14H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 316.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 110141523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).