N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

C30H36N2O5 — CID 122169930

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C30H36N2O5/c1-35-17-16-32(20-23-10-7-15-31-14-6-5-11-27(23)31)29(33)21-36-24-12-13-25-26(22-8-3-2-4-9-22)19-30(34)37-28(25)18-24/h2-4,8-9,12-13,18-19,23,27H,5-7,10-11,14-17,20-21H2,1H3/t23-,27+/m0/s1
InChIKeyHZLXZYHYTUDHHU-WNCULLNHSA-N
MW504.63 g/mol
LogP4.58
Rot. Bonds9

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (PubChem CID 122169930) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
PubChem CID122169930
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C30H36N2O5/c1-35-17-16-32(20-23-10-7-15-31-14-6-5-11-27(23)31)29(33)21-36-24-12-13-25-26(22-8-3-2-4-9-22)19-30(34)37-28(25)18-24/h2-4,8-9,12-13,18-19,23,27H,5-7,10-11,14-17,20-21H2,1H3/t23-,27+/m0/s1
InChIKeyHZLXZYHYTUDHHU-WNCULLNHSA-N
XLogP4.58
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide
CID 125462640
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
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(1,3-benzodioxol-5-yloxy)-N-(3-methoxypropyl)acetamide
CID 126418152
(2S)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrrolidine-2-carboxamide
CID 39377528
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 8806120
7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-(2-oxochromen-3-yl)benzamide
CID 162972340
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
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 41069073
4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 3337153
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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (CID 122169930) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The InChIKey is HZLXZYHYTUDHHU-WNCULLNHSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-35-17-16-32(20-23-10-7-15-31-14-6-5-11-27(23)31)29(33)21-36-24-12-13-25-26(22-8-3-2-4-9-22)19-30(34)37-28(25)18-24/h2-4,8-9,12-13,18-19,23,27H,5-7,10-11,14-17,20-21H2,1H3/t23-,27+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide has a molecular weight of 504.63 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is sourced from PubChem (CID 122169930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).