4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide

C22H29N3O3 — CID 92721591

IUPAC4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide
SMILESO=C(NC1CCCCCC1)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1
InChIInChI=1S/C22H29N3O3/c26-20-15-24(22(28)19-8-5-13-25(19)20)14-16-9-11-17(12-10-16)21(27)23-18-6-3-1-2-4-7-18/h9-12,18-19H,1-8,13-15H2,(H,23,27)/t19-/m0/s1
InChIKeyVZEWZBCDLZLLPZ-IBGZPJMESA-N
MW383.49 g/mol
LogP2.47
Rot. Bonds4

About 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide

4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide (PubChem CID 92721591) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 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-cycloheptylbenzamide.

Molecular Properties

Compound Name4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide
PubChem CID92721591
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide
SMILESO=C(NC1CCCCCC1)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1
InChIInChI=1S/C22H29N3O3/c26-20-15-24(22(28)19-8-5-13-25(19)20)14-16-9-11-17(12-10-16)21(27)23-18-6-3-1-2-4-7-18/h9-12,18-19H,1-8,13-15H2,(H,23,27)/t19-/m0/s1
InChIKeyVZEWZBCDLZLLPZ-IBGZPJMESA-N
XLogP2.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide with MolForge

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Related Compounds

N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272424
4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide
CID 92722789
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 92721651
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
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-[2-(4-chlorophenyl)ethyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272369
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 92721601
methyl 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
CID 92720658
N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46275416
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(diethylamino)ethyl]benzamide
CID 92721630
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(2-methylphenyl)benzamide
CID 92721622
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

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-cycloheptylbenzamide?
The IUPAC name of 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide (CID 92721591) is 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide.
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-cycloheptylbenzamide?
The canonical SMILES for 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide is O=C(NC1CCCCCC1)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-cycloheptylbenzamide?
The InChIKey is VZEWZBCDLZLLPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O3/c26-20-15-24(22(28)19-8-5-13-25(19)20)14-16-9-11-17(12-10-16)21(27)23-18-6-3-1-2-4-7-18/h9-12,18-19H,1-8,13-15H2,(H,23,27)/t19-/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-cycloheptylbenzamide?
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide has a molecular weight of 383.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-cycloheptylbenzamide is sourced from PubChem (CID 92721591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).