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

About 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

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 (PubChem CID 92721689) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	92721689
Molecular Formula	C23H32N4O3
Molecular Weight	412.53 g/mol
Exact Mass	412.25
IUPAC Name	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
SMILES	O=C(NCCCN1CCCCC1)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1
InChI	InChI=1S/C23H32N4O3/c28-21-17-26(23(30)20-6-4-15-27(20)21)16-18-7-9-19(10-8-18)22(29)24-11-5-14-25-12-2-1-3-13-25/h7-10,20H,1-6,11-17H2,(H,24,29)/t20-/m0/s1
InChIKey	BNSCCVOCRQNKDM-FQEVSTJZSA-N
XLogP	1.63
TPSA	72.96 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	1.63
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-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)benzamide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(NCCCN1CCCCC1)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1.

What is the InChIKey of 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?

The InChIKey is BNSCCVOCRQNKDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N4O3/c28-21-17-26(23(30)20-6-4-15-27(20)21)16-18-7-9-19(10-8-18)22(29)24-11-5-14-25-12-2-1-3-13-25/h7-10,20H,1-6,11-17H2,(H,24,29)/t20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 412.53 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 92721689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).