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

C32H41ClN2O4 — CID 163046680

IUPAC8-[[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
SMILESCOCCCN(Cc1c(O)c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc12)CC1CCCN2CCCCC12
InChIInChI=1S/C32H41ClN2O4/c1-22-25-19-28(33)30(36)27(31(25)39-32(37)26(22)18-23-10-4-3-5-11-23)21-34(14-9-17-38-2)20-24-12-8-16-35-15-7-6-13-29(24)35/h3-5,10-11,19,24,29,36H,6-9,12-18,20-21H2,1-2H3
InChIKeyUWDWHQIBJYUYBQ-UHFFFAOYSA-N
MW553.14 g/mol
LogP6.15
Rot. Bonds10

About 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

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 (PubChem CID 163046680) has the molecular formula C32H41ClN2O4 and a molecular weight of 553.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[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
PubChem CID163046680
Molecular FormulaC32H41ClN2O4
Molecular Weight553.14 g/mol
Exact Mass552.28
IUPAC Name8-[[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
SMILESCOCCCN(Cc1c(O)c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc12)CC1CCCN2CCCCC12
InChIInChI=1S/C32H41ClN2O4/c1-22-25-19-28(33)30(36)27(31(25)39-32(37)26(22)18-23-10-4-3-5-11-23)21-34(14-9-17-38-2)20-24-12-8-16-35-15-7-6-13-29(24)35/h3-5,10-11,19,24,29,36H,6-9,12-18,20-21H2,1-2H3
InChIKeyUWDWHQIBJYUYBQ-UHFFFAOYSA-N
XLogP6.15
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.14
LogP ≤ 56.15
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCN(Cc1c(O)c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc12)CC1CCCN2CCCCC12.
What is the InChIKey of 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?
The InChIKey is UWDWHQIBJYUYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN2O4/c1-22-25-19-28(33)30(36)27(31(25)39-32(37)26(22)18-23-10-4-3-5-11-23)21-34(14-9-17-38-2)20-24-12-8-16-35-15-7-6-13-29(24)35/h3-5,10-11,19,24,29,36H,6-9,12-18,20-21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 553.14 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163046680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).