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

C20H30N2O4 — CID 135088854

IUPAC1-[(4aS,8aS)-1-(2-hydroxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@]3(CO)CCCN(CCO)[C@@H]3C2)cc1
InChIInChI=1S/C20H30N2O4/c1-26-17-5-3-16(4-6-17)13-19(25)22-10-8-20(15-24)7-2-9-21(11-12-23)18(20)14-22/h3-6,18,23-24H,2,7-15H2,1H3/t18-,20-/m1/s1
InChIKeyKAIZEDQKISUICH-UYAOXDASSA-N
MW362.47 g/mol
LogP0.91
Rot. Bonds6

About 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

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 (PubChem CID 135088854) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4aS,8aS)-1-(2-hydroxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID135088854
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name1-[(4aS,8aS)-1-(2-hydroxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@]3(CO)CCCN(CCO)[C@@H]3C2)cc1
InChIInChI=1S/C20H30N2O4/c1-26-17-5-3-16(4-6-17)13-19(25)22-10-8-20(15-24)7-2-9-21(11-12-23)18(20)14-22/h3-6,18,23-24H,2,7-15H2,1H3/t18-,20-/m1/s1
InChIKeyKAIZEDQKISUICH-UYAOXDASSA-N
XLogP0.91
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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-(3,4-dimethylphenyl)ethanone
CID 135088613
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
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
2-[4-[2-(4-methoxyphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66434960
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
[(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
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CC(=O)N2CC[C@@]3(CO)CCCN(CCO)[C@@H]3C2)cc1.
What is the InChIKey of 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?
The InChIKey is KAIZEDQKISUICH-UYAOXDASSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-26-17-5-3-16(4-6-17)13-19(25)22-10-8-20(15-24)7-2-9-21(11-12-23)18(20)14-22/h3-6,18,23-24H,2,7-15H2,1H3/t18-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 362.47 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135088854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).