1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea

C27H26N6O3 — CID 89353541

About 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea

1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea (PubChem CID 89353541) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea.

Molecular Properties

• Compound Name: 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea
• PubChem CID: 89353541
• Molecular Formula: C27H26N6O3
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.21
• IUPAC Name: 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea
• SMILES: N#CCN(C(=O)NCc1ccccc1)N1CC(=O)N2CC(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C27H26N6O3/c28-13-14-32(27(36)29-15-20-7-2-1-3-8-20)33-19-26(35)31-18-25(34)30(17-24(31)33)16-22-11-6-10-21-9-4-5-12-23(21)22/h1-12,24H,14-19H2,(H,29,36)/t24-/m0/s1
• InChIKey: ODQPYFLCQGBCAI-DEOSSOPVSA-N
• XLogP: 2.30
• TPSA: 99.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea?

The IUPAC name of 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea (CID 89353541) is 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea.

What is the SMILES notation for 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea?

The canonical SMILES for 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea is N#CCN(C(=O)NCc1ccccc1)N1CC(=O)N2CC(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

What is the InChIKey of 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea?

The InChIKey is ODQPYFLCQGBCAI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N6O3/c28-13-14-32(27(36)29-15-20-7-2-1-3-8-20)33-19-26(35)31-18-25(34)30(17-24(31)33)16-22-11-6-10-21-9-4-5-12-23(21)22/h1-12,24H,14-19H2,(H,29,36)/t24-/m0/s1.

What are the key properties of 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea?

1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea has a molecular weight of 482.54 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea is sourced from PubChem (CID 89353541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).