[(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

C25H29NO6 — CID 102209320

IUPAC[(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
SMILESCOc1ccc([C@@H]2C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C[C@@H]3CCCCN32)cc1O
InChIInChI=1S/C25H29NO6/c1-31-24-9-7-17(13-23(24)29)20-15-19(14-18-4-2-3-11-26(18)20)32-25(30)10-6-16-5-8-21(27)22(28)12-16/h5-10,12-13,18-20,27-29H,2-4,11,14-15H2,1H3/b10-6+/t18-,19-,20-/m0/s1
InChIKeyWTBZSCVKRNBIPP-QTYYNHFJSA-N
MW439.51 g/mol
LogP4.13
Rot. Bonds5

About [(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

[(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 (PubChem CID 102209320) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102209320
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name[(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
SMILESCOc1ccc([C@@H]2C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C[C@@H]3CCCCN32)cc1O
InChIInChI=1S/C25H29NO6/c1-31-24-9-7-17(13-23(24)29)20-15-19(14-18-4-2-3-11-26(18)20)32-25(30)10-6-16-5-8-21(27)22(28)12-16/h5-10,12-13,18-20,27-29H,2-4,11,14-15H2,1H3/b10-6+/t18-,19-,20-/m0/s1
InChIKeyWTBZSCVKRNBIPP-QTYYNHFJSA-N
XLogP4.13
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162877119
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163036892
[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163193144
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194138
(1R,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163059033
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
CID 132548194
CID 132548194
[(1R)-2-oxocyclohexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766350
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
2-piperidin-4-ylpropan-2-yl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 155075540
[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 71887718

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@@H]2C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C[C@@H]3CCCCN32)cc1O.
What is the InChIKey of [(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?
The InChIKey is WTBZSCVKRNBIPP-QTYYNHFJSA-N. The full InChI is InChI=1S/C25H29NO6/c1-31-24-9-7-17(13-23(24)29)20-15-19(14-18-4-2-3-11-26(18)20)32-25(30)10-6-16-5-8-21(27)22(28)12-16/h5-10,12-13,18-20,27-29H,2-4,11,14-15H2,1H3/b10-6+/t18-,19-,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 439.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102209320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).