2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C25H38N4O3 — CID 10503368

IUPAC2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCCCCOc1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIInChI=1S/C25H38N4O3/c1-2-3-19-32-23-11-5-4-9-21(23)27-17-15-26(16-18-27)12-8-13-28-20-24(30)29-14-7-6-10-22(29)25(28)31/h4-5,9,11,22H,2-3,6-8,10,12-20H2,1H3
InChIKeyDVRNXWWEJYCBOC-UHFFFAOYSA-N
MW442.60 g/mol
LogP2.60
Rot. Bonds9

About 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 10503368) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID10503368
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCCCCOc1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIInChI=1S/C25H38N4O3/c1-2-3-19-32-23-11-5-4-9-21(23)27-17-15-26(16-18-27)12-8-13-28-20-24(30)29-14-7-6-10-22(29)25(28)31/h4-5,9,11,22H,2-3,6-8,10,12-20H2,1H3
InChIKeyDVRNXWWEJYCBOC-UHFFFAOYSA-N
XLogP2.60
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide
CID 101339342
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
1-(2-butoxyphenyl)pyrrolidine
CID 154391189
(8aS)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 986067
2-(4-propan-2-yloxybutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106009063
1-methyl-4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine
CID 58817389
2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
CID 52941712
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
(3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 7456194
N-[3-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]phenyl]-2-methylpropanamide
CID 10836894
2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941227
2-[4-[(2R)-2-methyl-4-naphthalen-1-ylpiperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 11293449

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 10503368) is 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is CCCCOc1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1.
What is the InChIKey of 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is DVRNXWWEJYCBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-2-3-19-32-23-11-5-4-9-21(23)27-17-15-26(16-18-27)12-8-13-28-20-24(30)29-14-7-6-10-22(29)25(28)31/h4-5,9,11,22H,2-3,6-8,10,12-20H2,1H3.
What are the key properties of 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 442.60 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 10503368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).