ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate

C21H30N2O5 — CID 90328484

IUPACethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OCC)c1=O)C[C@@H]([C@@H]1CC[C@H](C)C1)NC2=O
InChIInChI=1S/C21H30N2O5/c1-4-6-9-28-19-17-20(25)22-16(14-8-7-13(3)10-14)12-23(17)11-15(18(19)24)21(26)27-5-2/h11,13-14,16H,4-10,12H2,1-3H3,(H,22,25)/t13-,14+,16-/m0/s1
InChIKeyXGRZTJIUGUPLRF-LZWOXQAQSA-N
MW390.48 g/mol
LogP2.75
Rot. Bonds7

About ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate

ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate (PubChem CID 90328484) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
PubChem CID90328484
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nameethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OCC)c1=O)C[C@@H]([C@@H]1CC[C@H](C)C1)NC2=O
InChIInChI=1S/C21H30N2O5/c1-4-6-9-28-19-17-20(25)22-16(14-8-7-13(3)10-14)12-23(17)11-15(18(19)24)21(26)27-5-2/h11,13-14,16H,4-10,12H2,1-3H3,(H,22,25)/t13-,14+,16-/m0/s1
InChIKeyXGRZTJIUGUPLRF-LZWOXQAQSA-N
XLogP2.75
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate (CID 90328484) is ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate is CCCCOc1c2n(cc(C(=O)OCC)c1=O)C[C@@H]([C@@H]1CC[C@H](C)C1)NC2=O.
What is the InChIKey of ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate?
The InChIKey is XGRZTJIUGUPLRF-LZWOXQAQSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-4-6-9-28-19-17-20(25)22-16(14-8-7-13(3)10-14)12-23(17)11-15(18(19)24)21(26)27-5-2/h11,13-14,16H,4-10,12H2,1-3H3,(H,22,25)/t13-,14+,16-/m0/s1.
What are the key properties of ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate?
ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 90328484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).