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

C26H32N2O4 — CID 42371887

IUPAC1-[(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
SMILESCOc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)COc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C26H32N2O4/c1-19-5-9-23(10-6-19)32-18-26(30)28-14-3-4-21-17-27(15-13-24(21)28)25(29)16-20-7-11-22(31-2)12-8-20/h5-12,21,24H,3-4,13-18H2,1-2H3/t21-,24+/m1/s1
InChIKeyTWPNMRSEQYFGST-QPPBQGQZSA-N
MW436.55 g/mol
LogP3.46
Rot. Bonds6

About 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

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 (PubChem CID 42371887) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID42371887
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-[(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
SMILESCOc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)COc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C26H32N2O4/c1-19-5-9-23(10-6-19)32-18-26(30)28-14-3-4-21-17-27(15-13-24(21)28)25(29)16-20-7-11-22(31-2)12-8-20/h5-12,21,24H,3-4,13-18H2,1-2H3/t21-,24+/m1/s1
InChIKeyTWPNMRSEQYFGST-QPPBQGQZSA-N
XLogP3.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(E)-1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42539902
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
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-[(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
N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108556941
1-[(4aR,8aR)-1-(3-methylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 126467390
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599
2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
CID 55339057
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)COc3ccc(C)cc3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is TWPNMRSEQYFGST-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-19-5-9-23(10-6-19)32-18-26(30)28-14-3-4-21-17-27(15-13-24(21)28)25(29)16-20-7-11-22(31-2)12-8-20/h5-12,21,24H,3-4,13-18H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 436.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42371887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).