[8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate

C27H24Cl2N6O5 — CID 118322034

About [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate

[8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate (PubChem CID 118322034) has the molecular formula C27H24Cl2N6O5 and a molecular weight of 583.43 g/mol. Its IUPAC name is [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate
• PubChem CID: 118322034
• Molecular Formula: C27H24Cl2N6O5
• Molecular Weight: 583.43 g/mol
• Exact Mass: 582.12
• IUPAC Name: [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc(OC(=O)Nc3ccc(CN4CCNC(=O)C4)cn3)c3nccnc23)c1Cl
• InChI: InChI=1S/C27H24Cl2N6O5/c1-38-18-11-19(39-2)24(29)22(23(18)28)16-4-5-17(26-25(16)31-7-8-32-26)40-27(37)34-20-6-3-15(12-33-20)13-35-10-9-30-21(36)14-35/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,30,36)(H,33,34,37)
• InChIKey: GVVOUZUIGXGFJH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate?

The IUPAC name of [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate (CID 118322034) is [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate?

The canonical SMILES for [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate is COc1cc(OC)c(Cl)c(-c2ccc(OC(=O)Nc3ccc(CN4CCNC(=O)C4)cn3)c3nccnc23)c1Cl.

What is the InChIKey of [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate?

The InChIKey is GVVOUZUIGXGFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N6O5/c1-38-18-11-19(39-2)24(29)22(23(18)28)16-4-5-17(26-25(16)31-7-8-32-26)40-27(37)34-20-6-3-15(12-33-20)13-35-10-9-30-21(36)14-35/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,30,36)(H,33,34,37).

What are the key properties of [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate?

[8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate has a molecular weight of 583.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(2,6-dichloro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118322034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).