4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one

C23H34N4O3 — CID 53040354

IUPAC4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one
SMILESCCCCN1C(=O)C(C)(C(=O)N2CCN(C3CCCCC3)CC2)Oc2cccnc21
InChIInChI=1S/C23H34N4O3/c1-3-4-13-27-20-19(11-8-12-24-20)30-23(2,22(27)29)21(28)26-16-14-25(15-17-26)18-9-6-5-7-10-18/h8,11-12,18H,3-7,9-10,13-17H2,1-2H3
InChIKeyVQLBZVOLSZHBLT-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.84
Rot. Bonds5

About 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one

4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 53040354) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one
PubChem CID53040354
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one
SMILESCCCCN1C(=O)C(C)(C(=O)N2CCN(C3CCCCC3)CC2)Oc2cccnc21
InChIInChI=1S/C23H34N4O3/c1-3-4-13-27-20-19(11-8-12-24-20)30-23(2,22(27)29)21(28)26-16-14-25(15-17-26)18-9-6-5-7-10-18/h8,11-12,18H,3-7,9-10,13-17H2,1-2H3
InChIKeyVQLBZVOLSZHBLT-UHFFFAOYSA-N
XLogP2.84
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one (CID 53040354) is 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one is CCCCN1C(=O)C(C)(C(=O)N2CCN(C3CCCCC3)CC2)Oc2cccnc21.
What is the InChIKey of 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is VQLBZVOLSZHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-3-4-13-27-20-19(11-8-12-24-20)30-23(2,22(27)29)21(28)26-16-14-25(15-17-26)18-9-6-5-7-10-18/h8,11-12,18H,3-7,9-10,13-17H2,1-2H3.
What are the key properties of 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one?
4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 414.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(4-cyclohexylpiperazine-1-carbonyl)-2-methylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 53040354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).