(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one

C25H32N2O4 — CID 41041802

About (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one

(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 41041802) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 41041802
• Molecular Formula: C25H32N2O4
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.24
• IUPAC Name: (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCC[C@@H]3CCCC[C@H]32)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C25H32N2O4/c1-17-21(18(2)31-26-17)16-30-23-12-10-19(15-24(23)29-3)11-13-25(28)27-14-6-8-20-7-4-5-9-22(20)27/h10-13,15,20,22H,4-9,14,16H2,1-3H3/b13-11+/t20-,22+/m0/s1
• InChIKey: DZXMYTQQCUBXMW-AZVDTTTQSA-N
• XLogP: 5.07
• TPSA: 64.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one (CID 41041802) is (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC[C@@H]3CCCC[C@H]32)ccc1OCc1c(C)noc1C.

What is the InChIKey of (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one?

The InChIKey is DZXMYTQQCUBXMW-AZVDTTTQSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17-21(18(2)31-26-17)16-30-23-12-10-19(15-24(23)29-3)11-13-25(28)27-14-6-8-20-7-4-5-9-22(20)27/h10-13,15,20,22H,4-9,14,16H2,1-3H3/b13-11+/t20-,22+/m0/s1.

What are the key properties of (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one?

(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 424.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 41041802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).