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

C26H39N5O3 — CID 101339342

IUPAC2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIInChI=1S/C26H39N5O3/c1-2-12-27-25(33)21-9-3-4-10-22(21)29-18-16-28(17-19-29)13-7-8-14-30-20-24(32)31-15-6-5-11-23(31)26(30)34/h3-4,9-10,23H,2,5-8,11-20H2,1H3,(H,27,33)
InChIKeyQUGYQWHGIKXMBG-UHFFFAOYSA-N
MW469.63 g/mol
LogP1.95
Rot. Bonds9

About 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

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 (PubChem CID 101339342) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide
PubChem CID101339342
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIInChI=1S/C26H39N5O3/c1-2-12-27-25(33)21-9-3-4-10-22(21)29-18-16-28(17-19-29)13-7-8-14-30-20-24(32)31-15-6-5-11-23(31)26(30)34/h3-4,9-10,23H,2,5-8,11-20H2,1H3,(H,27,33)
InChIKeyQUGYQWHGIKXMBG-UHFFFAOYSA-N
XLogP1.95
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 92721689
N-[3-(azepan-1-yl)propyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 22521951
2-[4-(propylamino)pentyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79926386
propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate
CID 10527186
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-[3-(tert-butylamino)propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79940209
2-(3-oxobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941128
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
3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanehydrazide
CID 79937971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1.
What is the InChIKey of 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?
The InChIKey is QUGYQWHGIKXMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-2-12-27-25(33)21-9-3-4-10-22(21)29-18-16-28(17-19-29)13-7-8-14-30-20-24(32)31-15-6-5-11-23(31)26(30)34/h3-4,9-10,23H,2,5-8,11-20H2,1H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 469.63 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101339342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).