4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one

C20H26N2O3 — CID 99774676

IUPAC4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN3CCN4CCCC[C@@H]4C3)cc(=O)oc2cc1O
InChIInChI=1S/C20H26N2O3/c1-2-14-9-17-15(10-20(24)25-19(17)11-18(14)23)12-21-7-8-22-6-4-3-5-16(22)13-21/h9-11,16,23H,2-8,12-13H2,1H3/t16-/m1/s1
InChIKeyHFXHUYQDRVQRAN-MRXNPFEDSA-N
MW342.44 g/mol
LogP2.73
Rot. Bonds3

About 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one

4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 99774676) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID99774676
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN3CCN4CCCC[C@@H]4C3)cc(=O)oc2cc1O
InChIInChI=1S/C20H26N2O3/c1-2-14-9-17-15(10-20(24)25-19(17)11-18(14)23)12-21-7-8-22-6-4-3-5-16(22)13-21/h9-11,16,23H,2-8,12-13H2,1H3/t16-/m1/s1
InChIKeyHFXHUYQDRVQRAN-MRXNPFEDSA-N
XLogP2.73
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one with MolForge

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Related Compounds

4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 86977980
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
4-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 47810477
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446259
6-ethyl-7-hydroxy-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446257
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632
6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 111543770
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940007
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophene-2-carboxylic acid
CID 79935757
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667

Frequently Asked Questions

What is the IUPAC name of 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one (CID 99774676) is 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CN3CCN4CCCC[C@@H]4C3)cc(=O)oc2cc1O.
What is the InChIKey of 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is HFXHUYQDRVQRAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-14-9-17-15(10-20(24)25-19(17)11-18(14)23)12-21-7-8-22-6-4-3-5-16(22)13-21/h9-11,16,23H,2-8,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one?
4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 99774676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).