6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid

C23H29N5O3 — CID 174190304

IUPAC6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCn1cc(-c2cnc3cccc(C4CCOCC4)c3n2)cn1
InChIInChI=1S/C23H29N5O3/c29-23(30)24-10-3-1-2-4-11-28-16-18(14-26-28)21-15-25-20-7-5-6-19(22(20)27-21)17-8-12-31-13-9-17/h5-7,14-17,24H,1-4,8-13H2,(H,29,30)
InChIKeyJCQJEHGPRQDXCA-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.22
Rot. Bonds9

About 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid

6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid (PubChem CID 174190304) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid.

Molecular Properties

Compound Name6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid
PubChem CID174190304
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCn1cc(-c2cnc3cccc(C4CCOCC4)c3n2)cn1
InChIInChI=1S/C23H29N5O3/c29-23(30)24-10-3-1-2-4-11-28-16-18(14-26-28)21-15-25-20-7-5-6-19(22(20)27-21)17-8-12-31-13-9-17/h5-7,14-17,24H,1-4,8-13H2,(H,29,30)
InChIKeyJCQJEHGPRQDXCA-UHFFFAOYSA-N
XLogP4.22
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid?
The IUPAC name of 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid (CID 174190304) is 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid.
What is the SMILES notation for 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid?
The canonical SMILES for 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid is O=C(O)NCCCCCCn1cc(-c2cnc3cccc(C4CCOCC4)c3n2)cn1.
What is the InChIKey of 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid?
The InChIKey is JCQJEHGPRQDXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c29-23(30)24-10-3-1-2-4-11-28-16-18(14-26-28)21-15-25-20-7-5-6-19(22(20)27-21)17-8-12-31-13-9-17/h5-7,14-17,24H,1-4,8-13H2,(H,29,30).
What are the key properties of 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid?
6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid has a molecular weight of 423.52 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[8-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid is sourced from PubChem (CID 174190304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).