1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea

C25H32N6O2 — CID 168510305

IUPAC1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea
SMILESCN(C)CCCOc1ccc(-c2ccc3ncc(NC(=O)NC4CCCCC4)nc3c2)cn1
InChIInChI=1S/C25H32N6O2/c1-31(2)13-6-14-33-24-12-10-19(16-27-24)18-9-11-21-22(15-18)29-23(17-26-21)30-25(32)28-20-7-4-3-5-8-20/h9-12,15-17,20H,3-8,13-14H2,1-2H3,(H2,28,29,30,32)
InChIKeyPEGCDTKIRKSHBF-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.48
Rot. Bonds8

About 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea

1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea (PubChem CID 168510305) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea
PubChem CID168510305
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea
SMILESCN(C)CCCOc1ccc(-c2ccc3ncc(NC(=O)NC4CCCCC4)nc3c2)cn1
InChIInChI=1S/C25H32N6O2/c1-31(2)13-6-14-33-24-12-10-19(16-27-24)18-9-11-21-22(15-18)29-23(17-26-21)30-25(32)28-20-7-4-3-5-8-20/h9-12,15-17,20H,3-8,13-14H2,1-2H3,(H2,28,29,30,32)
InChIKeyPEGCDTKIRKSHBF-UHFFFAOYSA-N
XLogP4.48
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.48
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 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea (CID 168510305) is 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea is CN(C)CCCOc1ccc(-c2ccc3ncc(NC(=O)NC4CCCCC4)nc3c2)cn1.
What is the InChIKey of 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea?
The InChIKey is PEGCDTKIRKSHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-31(2)13-6-14-33-24-12-10-19(16-27-24)18-9-11-21-22(15-18)29-23(17-26-21)30-25(32)28-20-7-4-3-5-8-20/h9-12,15-17,20H,3-8,13-14H2,1-2H3,(H2,28,29,30,32).
What are the key properties of 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea?
1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea has a molecular weight of 448.57 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea is sourced from PubChem (CID 168510305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).