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

C28H34N2O4 — CID 125428756

IUPAC8-[[[(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
SMILESCOc1ccc(-c2cc3ccc(O)c(CN(C)C[C@@H]4CCCN5CCCC[C@H]45)c3oc2=O)cc1
InChIInChI=1S/C28H34N2O4/c1-29(17-21-6-5-15-30-14-4-3-7-25(21)30)18-24-26(31)13-10-20-16-23(28(32)34-27(20)24)19-8-11-22(33-2)12-9-19/h8-13,16,21,25,31H,3-7,14-15,17-18H2,1-2H3/t21-,25+/m0/s1
InChIKeyXERJQGMUQHINDR-SQJMNOBHSA-N
MW462.59 g/mol
LogP4.87
Rot. Bonds6

About 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

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 (PubChem CID 125428756) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[[(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
PubChem CID125428756
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name8-[[[(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
SMILESCOc1ccc(-c2cc3ccc(O)c(CN(C)C[C@@H]4CCCN5CCCC[C@H]45)c3oc2=O)cc1
InChIInChI=1S/C28H34N2O4/c1-29(17-21-6-5-15-30-14-4-3-7-25(21)30)18-24-26(31)13-10-20-16-23(28(32)34-27(20)24)19-8-11-22(33-2)12-9-19/h8-13,16,21,25,31H,3-7,14-15,17-18H2,1-2H3/t21-,25+/m0/s1
InChIKeyXERJQGMUQHINDR-SQJMNOBHSA-N
XLogP4.87
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.87
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-methylamino]methyl]-7-hydroxy-3-(4-methoxyphenyl)chromen-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc3ccc(O)c(CN(C)C[C@@H]4CCCN5CCCC[C@H]45)c3oc2=O)cc1.
What is the InChIKey of 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?
The InChIKey is XERJQGMUQHINDR-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-29(17-21-6-5-15-30-14-4-3-7-25(21)30)18-24-26(31)13-10-20-16-23(28(32)34-27(20)24)19-8-11-22(33-2)12-9-19/h8-13,16,21,25,31H,3-7,14-15,17-18H2,1-2H3/t21-,25+/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-methylamino]methyl]-7-hydroxy-3-(4-methoxyphenyl)chromen-2-one?
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 has a molecular weight of 462.59 g/mol, XLogP of 4.87, 6 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-methylamino]methyl]-7-hydroxy-3-(4-methoxyphenyl)chromen-2-one is sourced from PubChem (CID 125428756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).