[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate

C25H26N4O5 — CID 108929563

IUPAC[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccc4nc(C)c(C)nc4c3)CC2)cc1
InChIInChI=1S/C25H26N4O5/c1-4-33-25(32)34-20-8-5-18(6-9-20)23(30)28-11-13-29(14-12-28)24(31)19-7-10-21-22(15-19)27-17(3)16(2)26-21/h5-10,15H,4,11-14H2,1-3H3
InChIKeyGRGVEMNQNRGVIP-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.38
Rot. Bonds4

About [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate

[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108929563) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108929563
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccc4nc(C)c(C)nc4c3)CC2)cc1
InChIInChI=1S/C25H26N4O5/c1-4-33-25(32)34-20-8-5-18(6-9-20)23(30)28-11-13-29(14-12-28)24(31)19-7-10-21-22(15-19)27-17(3)16(2)26-21/h5-10,15H,4,11-14H2,1-3H3
InChIKeyGRGVEMNQNRGVIP-UHFFFAOYSA-N
XLogP3.38
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525
2-chloro-1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]ethanone
CID 108569331
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533354
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108544797
(3,4-difluorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]methanone
CID 55586065
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate (CID 108929563) is [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccc4nc(C)c(C)nc4c3)CC2)cc1.
What is the InChIKey of [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is GRGVEMNQNRGVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-4-33-25(32)34-20-8-5-18(6-9-20)23(30)28-11-13-29(14-12-28)24(31)19-7-10-21-22(15-19)27-17(3)16(2)26-21/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 462.51 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).