[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

C28H35NO6 — CID 162877119

IUPAC[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)O[C@H]2C[C@@H]3CCCCN3[C@H](c3ccc(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C28H35NO6/c1-31-24-11-8-19(15-26(24)33-3)9-13-28(30)35-22-17-21-7-5-6-14-29(21)23(18-22)20-10-12-25(32-2)27(16-20)34-4/h8-13,15-16,21-23H,5-7,14,17-18H2,1-4H3/t21-,22-,23-/m0/s1
InChIKeySBKIUFGQHKGQAE-VABKMULXSA-N
MW481.59 g/mol
LogP5.04
Rot. Bonds8

About [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 162877119) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID162877119
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)O[C@H]2C[C@@H]3CCCCN3[C@H](c3ccc(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C28H35NO6/c1-31-24-11-8-19(15-26(24)33-3)9-13-28(30)35-22-17-21-7-5-6-14-29(21)23(18-22)20-10-12-25(32-2)27(16-20)34-4/h8-13,15-16,21-23H,5-7,14,17-18H2,1-4H3/t21-,22-,23-/m0/s1
InChIKeySBKIUFGQHKGQAE-VABKMULXSA-N
XLogP5.04
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2S,4S,9aS)-4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162897300
[(2S,4S,9aS)-4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102209320
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163036892
(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2406109
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine
CID 15839376
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 162877119) is [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)O[C@H]2C[C@@H]3CCCCN3[C@H](c3ccc(OC)c(OC)c3)C2)cc1OC.
What is the InChIKey of [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SBKIUFGQHKGQAE-VABKMULXSA-N. The full InChI is InChI=1S/C28H35NO6/c1-31-24-11-8-19(15-26(24)33-3)9-13-28(30)35-22-17-21-7-5-6-14-29(21)23(18-22)20-10-12-25(32-2)27(16-20)34-4/h8-13,15-16,21-23H,5-7,14,17-18H2,1-4H3/t21-,22-,23-/m0/s1.
What are the key properties of [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 481.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162877119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).