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

C26H38N2O4 — CID 125427762

IUPAC6-[[[(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
SMILESCOCCN(Cc1c(C)cc2oc(=O)c(C)c(C)c2c1O)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C26H38N2O4/c1-17-14-23-24(18(2)19(3)26(30)32-23)25(29)21(17)16-27(12-13-31-4)15-20-8-7-11-28-10-6-5-9-22(20)28/h14,20,22,29H,5-13,15-16H2,1-4H3/t20-,22+/m0/s1
InChIKeyFZNBYZGQXNKAJR-RBBKRZOGSA-N
MW442.60 g/mol
LogP4.14
Rot. Bonds7

About 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

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 (PubChem CID 125427762) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[[(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
PubChem CID125427762
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name6-[[[(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
SMILESCOCCN(Cc1c(C)cc2oc(=O)c(C)c(C)c2c1O)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C26H38N2O4/c1-17-14-23-24(18(2)19(3)26(30)32-23)25(29)21(17)16-27(12-13-31-4)15-20-8-7-11-28-10-6-5-9-22(20)28/h14,20,22,29H,5-13,15-16H2,1-4H3/t20-,22+/m0/s1
InChIKeyFZNBYZGQXNKAJR-RBBKRZOGSA-N
XLogP4.14
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(Cc1c(C)cc2oc(=O)c(C)c(C)c2c1O)C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 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?
The InChIKey is FZNBYZGQXNKAJR-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-17-14-23-24(18(2)19(3)26(30)32-23)25(29)21(17)16-27(12-13-31-4)15-20-8-7-11-28-10-6-5-9-22(20)28/h14,20,22,29H,5-13,15-16H2,1-4H3/t20-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.60 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125427762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).