N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide

C24H32N2O4 — CID 99796950

IUPACN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c12
InChIInChI=1S/C24H32N2O4/c1-3-17-13-23(28)30-21-12-16(2)11-20(24(17)21)29-15-22(27)25-14-18-7-6-10-26-9-5-4-8-19(18)26/h11-13,18-19H,3-10,14-15H2,1-2H3,(H,25,27)/t18-,19-/m0/s1
InChIKeyZGEOFWSOSHNWQY-OALUTQOASA-N
MW412.53 g/mol
LogP3.42
Rot. Bonds6

About N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide (PubChem CID 99796950) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide.

Molecular Properties

Compound NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
PubChem CID99796950
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c12
InChIInChI=1S/C24H32N2O4/c1-3-17-13-23(28)30-21-12-16(2)11-20(24(17)21)29-15-22(27)25-14-18-7-6-10-26-9-5-4-8-19(18)26/h11-13,18-19H,3-10,14-15H2,1-2H3,(H,25,27)/t18-,19-/m0/s1
InChIKeyZGEOFWSOSHNWQY-OALUTQOASA-N
XLogP3.42
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide with MolForge

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide
CID 75465359
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 124652638
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 75366457
2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide
CID 171914586
4-ethyl-5-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-7-methylchromen-2-one
CID 171388251
(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 171386833
5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
CID 172896915
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 4906700
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 71753934
2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-methoxyoxan-3-yl]acetamide
CID 171916127

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide?
The IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide (CID 99796950) is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide.
What is the SMILES notation for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide?
The canonical SMILES for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide is CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c12.
What is the InChIKey of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide?
The InChIKey is ZGEOFWSOSHNWQY-OALUTQOASA-N. The full InChI is InChI=1S/C24H32N2O4/c1-3-17-13-23(28)30-21-12-16(2)11-20(24(17)21)29-15-22(27)25-14-18-7-6-10-26-9-5-4-8-19(18)26/h11-13,18-19H,3-10,14-15H2,1-2H3,(H,25,27)/t18-,19-/m0/s1.
What are the key properties of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide?
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide has a molecular weight of 412.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide is sourced from PubChem (CID 99796950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).