4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide

About 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide

4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide (PubChem CID 92721595) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide.

Molecular Properties

Compound Name	4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide
PubChem CID	92721595
Molecular Formula	C22H32N4O3
Molecular Weight	400.52 g/mol
Exact Mass	400.25
IUPAC Name	4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide
SMILES	CCN(CC)CCCNC(=O)c1ccc(CN2CC(=O)N3CCC[C@@H]3C2=O)cc1
InChI	InChI=1S/C22H32N4O3/c1-3-24(4-2)13-6-12-23-21(28)18-10-8-17(9-11-18)15-25-16-20(27)26-14-5-7-19(26)22(25)29/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,28)/t19-/m1/s1
InChIKey	PWSOLHPJDXVWFY-LJQANCHMSA-N
XLogP	1.48
TPSA	72.96 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide?

The IUPAC name of 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide (CID 92721595) is 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide.

What is the SMILES notation for 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide?

The canonical SMILES for 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide is CCN(CC)CCCNC(=O)c1ccc(CN2CC(=O)N3CCC[C@@H]3C2=O)cc1.

What is the InChIKey of 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide?

The InChIKey is PWSOLHPJDXVWFY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-3-24(4-2)13-6-12-23-21(28)18-10-8-17(9-11-18)15-25-16-20(27)26-14-5-7-19(26)22(25)29/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,28)/t19-/m1/s1.

What are the key properties of 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide?

4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide has a molecular weight of 400.52 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide is sourced from PubChem (CID 92721595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).