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

C28H34N2O3 — CID 125429290

IUPAC6-[[[(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
SMILESCc1c(O)c(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)cc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C28H34N2O3/c1-19-27(32)22(18-29(2)17-21-11-8-14-30-13-7-6-12-25(21)30)15-24-23(16-26(31)33-28(19)24)20-9-4-3-5-10-20/h3-5,9-10,15-16,21,25,32H,6-8,11-14,17-18H2,1-2H3/t21-,25+/m0/s1
InChIKeySKGJXNFIFMTYGG-SQJMNOBHSA-N
MW446.59 g/mol
LogP5.17
Rot. Bonds5

About 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

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 (PubChem CID 125429290) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[[(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
PubChem CID125429290
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name6-[[[(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
SMILESCc1c(O)c(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)cc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C28H34N2O3/c1-19-27(32)22(18-29(2)17-21-11-8-14-30-13-7-6-12-25(21)30)15-24-23(16-26(31)33-28(19)24)20-9-4-3-5-10-20/h3-5,9-10,15-16,21,25,32H,6-8,11-14,17-18H2,1-2H3/t21-,25+/m0/s1
InChIKeySKGJXNFIFMTYGG-SQJMNOBHSA-N
XLogP5.17
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.17
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'}

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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-methylamino]methyl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(O)c(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)cc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 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?
The InChIKey is SKGJXNFIFMTYGG-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-19-27(32)22(18-29(2)17-21-11-8-14-30-13-7-6-12-25(21)30)15-24-23(16-26(31)33-28(19)24)20-9-4-3-5-10-20/h3-5,9-10,15-16,21,25,32H,6-8,11-14,17-18H2,1-2H3/t21-,25+/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-methylamino]methyl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
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 has a molecular weight of 446.59 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylamino]methyl]-7-hydroxy-8-methyl-4-phenylchromen-2-one is sourced from PubChem (CID 125429290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).