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

C25H36N2O4 — CID 125427746

IUPAC8-[[[(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
SMILESCOCCN(Cc1c(O)ccc2c(C)c(C)c(=O)oc12)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C25H36N2O4/c1-17-18(2)25(29)31-24-20(17)9-10-23(28)21(24)16-26(13-14-30-3)15-19-7-6-12-27-11-5-4-8-22(19)27/h9-10,19,22,28H,4-8,11-16H2,1-3H3/t19-,22+/m0/s1
InChIKeyFGBIXBWMQSNIMN-SIKLNZKXSA-N
MW428.57 g/mol
LogP3.83
Rot. Bonds7

About 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

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 (PubChem CID 125427746) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[[(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
PubChem CID125427746
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name8-[[[(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
SMILESCOCCN(Cc1c(O)ccc2c(C)c(C)c(=O)oc12)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C25H36N2O4/c1-17-18(2)25(29)31-24-20(17)9-10-23(28)21(24)16-26(13-14-30-3)15-19-7-6-12-27-11-5-4-8-22(19)27/h9-10,19,22,28H,4-8,11-16H2,1-3H3/t19-,22+/m0/s1
InChIKeyFGBIXBWMQSNIMN-SIKLNZKXSA-N
XLogP3.83
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.83
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(Cc1c(O)ccc2c(C)c(C)c(=O)oc12)C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 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?
The InChIKey is FGBIXBWMQSNIMN-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-17-18(2)25(29)31-24-20(17)9-10-23(28)21(24)16-26(13-14-30-3)15-19-7-6-12-27-11-5-4-8-22(19)27/h9-10,19,22,28H,4-8,11-16H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125427746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).