8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one

C24H34N2O3 — CID 125434475

IUPAC8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc(=O)oc2c(CN(CC)C[C@@H]3CCCN4CCCC[C@@H]34)c(O)ccc12
InChIInChI=1S/C24H34N2O3/c1-3-17-14-23(28)29-24-19(17)10-11-22(27)20(24)16-25(4-2)15-18-8-7-13-26-12-6-5-9-21(18)26/h10-11,14,18,21,27H,3-9,12-13,15-16H2,1-2H3/t18-,21-/m0/s1
InChIKeyHMIVXETYJNJTAJ-RXVVDRJESA-N
MW398.55 g/mol
LogP4.15
Rot. Bonds6

About 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one

8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one (PubChem CID 125434475) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one
PubChem CID125434475
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc(=O)oc2c(CN(CC)C[C@@H]3CCCN4CCCC[C@@H]34)c(O)ccc12
InChIInChI=1S/C24H34N2O3/c1-3-17-14-23(28)29-24-19(17)10-11-22(27)20(24)16-25(4-2)15-18-8-7-13-26-12-6-5-9-21(18)26/h10-11,14,18,21,27H,3-9,12-13,15-16H2,1-2H3/t18-,21-/m0/s1
InChIKeyHMIVXETYJNJTAJ-RXVVDRJESA-N
XLogP4.15
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one with MolForge

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Related Compounds

8-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one
CID 125429428
8-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(2-methoxyethyl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
CID 125427746
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid
CID 56910815
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide
CID 110207606
6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
CID 125429290
8-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-7-hydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 125428756
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(2-methoxyethyl)amino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one
CID 125427762
8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one
CID 135637995

Frequently Asked Questions

What is the IUPAC name of 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one (CID 125434475) is 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one is CCc1cc(=O)oc2c(CN(CC)C[C@@H]3CCCN4CCCC[C@@H]34)c(O)ccc12.
What is the InChIKey of 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one?
The InChIKey is HMIVXETYJNJTAJ-RXVVDRJESA-N. The full InChI is InChI=1S/C24H34N2O3/c1-3-17-14-23(28)29-24-19(17)10-11-22(27)20(24)16-25(4-2)15-18-8-7-13-26-12-6-5-9-21(18)26/h10-11,14,18,21,27H,3-9,12-13,15-16H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one?
8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one has a molecular weight of 398.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 125434475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).