1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone

C24H27ClN2O3 — CID 42327079

IUPAC1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)COc2ccccc2Cl)C1
InChIInChI=1S/C24H27ClN2O3/c25-20-10-4-5-11-22(20)30-17-24(29)27-13-6-9-19-16-26(14-12-21(19)27)23(28)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,21H,6,9,12-17H2/t19-,21+/m1/s1
InChIKeyNRNROOMVGDUHGD-CTNGQTDRSA-N
MW426.94 g/mol
LogP3.80
Rot. Bonds5

About 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone

1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone (PubChem CID 42327079) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
PubChem CID42327079
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)COc2ccccc2Cl)C1
InChIInChI=1S/C24H27ClN2O3/c25-20-10-4-5-11-22(20)30-17-24(29)27-13-6-9-19-16-26(14-12-21(19)27)23(28)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,21H,6,9,12-17H2/t19-,21+/m1/s1
InChIKeyNRNROOMVGDUHGD-CTNGQTDRSA-N
XLogP3.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 126466797
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
1-[(4aR,8aS)-1-[2-(4-methylphenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 42371887
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 91940335
(E)-1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26353192
1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069152
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-[2-(aminomethyl)phenoxy]ethanone
CID 65319049
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 126466525
1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 29002080
1-[(4aR,8aS)-1-[2-(3,5-difluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
CID 42470826

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
The IUPAC name of 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone (CID 42327079) is 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
The canonical SMILES for 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)COc2ccccc2Cl)C1.
What is the InChIKey of 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
The InChIKey is NRNROOMVGDUHGD-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c25-20-10-4-5-11-22(20)30-17-24(29)27-13-6-9-19-16-26(14-12-21(19)27)23(28)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,21H,6,9,12-17H2/t19-,21+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone has a molecular weight of 426.94 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone is sourced from PubChem (CID 42327079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).