(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

C24H28N2O3S — CID 42539902

IUPAC(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
SMILESCOc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)/C=C/c3cccs3)C2)cc1
InChIInChI=1S/C24H28N2O3S/c1-29-20-8-6-18(7-9-20)16-24(28)25-14-12-22-19(17-25)4-2-13-26(22)23(27)11-10-21-5-3-15-30-21/h3,5-11,15,19,22H,2,4,12-14,16-17H2,1H3/b11-10+/t19-,22+/m1/s1
InChIKeyUCMCJOZQLOGFPX-MIYJXHNBSA-N
MW424.57 g/mol
LogP3.85
Rot. Bonds5

About (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

(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 (PubChem CID 42539902) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42539902
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name(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
SMILESCOc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)/C=C/c3cccs3)C2)cc1
InChIInChI=1S/C24H28N2O3S/c1-29-20-8-6-18(7-9-20)16-24(28)25-14-12-22-19(17-25)4-2-13-26(22)23(27)11-10-21-5-3-15-30-21/h3,5-11,15,19,22H,2,4,12-14,16-17H2,1H3/b11-10+/t19-,22+/m1/s1
InChIKeyUCMCJOZQLOGFPX-MIYJXHNBSA-N
XLogP3.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-(4-methylphenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 42371887
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
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 102679982
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 129480992
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 6048868
1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone
CID 95795639

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)/C=C/c3cccs3)C2)cc1.
What is the InChIKey of (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?
The InChIKey is UCMCJOZQLOGFPX-MIYJXHNBSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-29-20-8-6-18(7-9-20)16-24(28)25-14-12-22-19(17-25)4-2-13-26(22)23(27)11-10-21-5-3-15-30-21/h3,5-11,15,19,22H,2,4,12-14,16-17H2,1H3/b11-10+/t19-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42539902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).