[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate

C42H43N5O6 — CID 123587566

About [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate

[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 123587566) has the molecular formula C42H43N5O6 and a molecular weight of 713.84 g/mol. Its IUPAC name is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 123587566
• Molecular Formula: C42H43N5O6
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.32
• IUPAC Name: [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate
• SMILES: C=c1cc(O)c(=C)c(C(C)(C)CC(=O)N(C)CCN(C)C(=O)Oc2c(Cc3ccco3)nc3c(Cc4ccccc4)nc(-c4ccccc4)cn23)c1O
• InChI: InChI=1S/C42H43N5O6/c1-27-22-35(48)28(2)37(38(27)50)42(3,4)25-36(49)45(5)19-20-46(6)41(51)53-40-33(24-31-18-13-21-52-31)44-39-32(23-29-14-9-7-10-15-29)43-34(26-47(39)40)30-16-11-8-12-17-30/h7-18,21-22,26,48,50H,1-2,19-20,23-25H2,3-6H3
• InChIKey: WEJHQUNQZHPAOS-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 133.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate (CID 123587566) is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate is C=c1cc(O)c(=C)c(C(C)(C)CC(=O)N(C)CCN(C)C(=O)Oc2c(Cc3ccco3)nc3c(Cc4ccccc4)nc(-c4ccccc4)cn23)c1O.

What is the InChIKey of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is WEJHQUNQZHPAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N5O6/c1-27-22-35(48)28(2)37(38(27)50)42(3,4)25-36(49)45(5)19-20-46(6)41(51)53-40-33(24-31-18-13-21-52-31)44-39-32(23-29-14-9-7-10-15-29)43-34(26-47(39)40)30-16-11-8-12-17-30/h7-18,21-22,26,48,50H,1-2,19-20,23-25H2,3-6H3.

What are the key properties of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate?

[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 713.84 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[[3-(2,5-dihydroxy-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 123587566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).