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

C25H36N2O4 — CID 125429428

IUPAC8-[[[(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
SMILESCOCCCN(Cc1c(O)ccc2c(C)cc(=O)oc12)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C25H36N2O4/c1-18-15-24(29)31-25-20(18)9-10-23(28)21(25)17-26(11-6-14-30-2)16-19-7-5-13-27-12-4-3-8-22(19)27/h9-10,15,19,22,28H,3-8,11-14,16-17H2,1-2H3/t19-,22+/m0/s1
InChIKeyYJIOFMPLZBQLPR-SIKLNZKXSA-N
MW428.57 g/mol
LogP3.91
Rot. Bonds8

About 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

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 (PubChem CID 125429428) 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-(3-methoxypropyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-[[[(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
PubChem CID125429428
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-(3-methoxypropyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCOCCCN(Cc1c(O)ccc2c(C)cc(=O)oc12)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C25H36N2O4/c1-18-15-24(29)31-25-20(18)9-10-23(28)21(25)17-26(11-6-14-30-2)16-19-7-5-13-27-12-4-3-8-22(19)27/h9-10,15,19,22,28H,3-8,11-14,16-17H2,1-2H3/t19-,22+/m0/s1
InChIKeyYJIOFMPLZBQLPR-SIKLNZKXSA-N
XLogP3.91
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
8-[[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl(3-methoxypropyl)amino]methyl]-3-benzyl-6-chloro-7-hydroxy-4-methylchromen-2-one
CID 163046680
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
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)acetamide
CID 125430263
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)propanamide
CID 163092493
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid
CID 130355789
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
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
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5350076
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
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)-N-(3-methoxypropyl)propanamide
CID 122169770

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-(3-methoxypropyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCN(Cc1c(O)ccc2c(C)cc(=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-(3-methoxypropyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is YJIOFMPLZBQLPR-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-18-15-24(29)31-25-20(18)9-10-23(28)21(25)17-26(11-6-14-30-2)16-19-7-5-13-27-12-4-3-8-22(19)27/h9-10,15,19,22,28H,3-8,11-14,16-17H2,1-2H3/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-(3-methoxypropyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one?
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 has a molecular weight of 428.57 g/mol, XLogP of 3.91, 8 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-(3-methoxypropyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 125429428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).