(E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one

C18H24N2O2S — CID 126467131

IUPAC(E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCC(=O)N1CCC[C@@H]2CN(C(=O)/C=C/c3cccs3)CC[C@H]21
InChIInChI=1S/C18H24N2O2S/c1-2-17(21)20-10-3-5-14-13-19(11-9-16(14)20)18(22)8-7-15-6-4-12-23-15/h4,6-8,12,14,16H,2-3,5,9-11,13H2,1H3/b8-7+/t14-,16-/m1/s1
InChIKeyLWHUIOSZKPDCBV-XIHNBGGYSA-N
MW332.47 g/mol
LogP3.01
Rot. Bonds3

About (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 126467131) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID126467131
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCC(=O)N1CCC[C@@H]2CN(C(=O)/C=C/c3cccs3)CC[C@H]21
InChIInChI=1S/C18H24N2O2S/c1-2-17(21)20-10-3-5-14-13-19(11-9-16(14)20)18(22)8-7-15-6-4-12-23-15/h4,6-8,12,14,16H,2-3,5,9-11,13H2,1H3/b8-7+/t14-,16-/m1/s1
InChIKeyLWHUIOSZKPDCBV-XIHNBGGYSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 126467131) is (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one is CCC(=O)N1CCC[C@@H]2CN(C(=O)/C=C/c3cccs3)CC[C@H]21.
What is the InChIKey of (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is LWHUIOSZKPDCBV-XIHNBGGYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-2-17(21)20-10-3-5-14-13-19(11-9-16(14)20)18(22)8-7-15-6-4-12-23-15/h4,6-8,12,14,16H,2-3,5,9-11,13H2,1H3/b8-7+/t14-,16-/m1/s1.
What are the key properties of (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 332.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aR,8aR)-1-propanoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 126467131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).