2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid

C22H27N3O5 — CID 7675202

About 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 7675202) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid
• PubChem CID: 7675202
• Molecular Formula: C22H27N3O5
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid
• SMILES: O=C(O)CC1(CC(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)CCCC1
• InChI: InChI=1S/C22H27N3O5/c26-18(12-22(13-19(27)28)8-4-5-9-22)23-10-11-24-17(15-23)20(29)25(21(24)30)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H,27,28)/t17-/m1/s1
• InChIKey: KCYYQDNAYDVCTP-QGZVFWFLSA-N
• XLogP: 2.09
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid (CID 7675202) is 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)CCCC1.

What is the InChIKey of 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid?

The InChIKey is KCYYQDNAYDVCTP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O5/c26-18(12-22(13-19(27)28)8-4-5-9-22)23-10-11-24-17(15-23)20(29)25(21(24)30)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H,27,28)/t17-/m1/s1.

What are the key properties of 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid?

2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 413.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 7675202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).