6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

C22H26N4O4 — CID 46960669

IUPAC6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1ncc(C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C
InChIInChI=1S/C22H26N4O4/c1-3-8-26-14(2)17(12-23-26)22(29)25-9-6-15(7-10-25)21(28)16-4-5-19-18(11-16)24-20(27)13-30-19/h4-5,11-12,15H,3,6-10,13H2,1-2H3,(H,24,27)
InChIKeyCKKZLJFHRQYUKF-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.67
Rot. Bonds5

About 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 46960669) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID46960669
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1ncc(C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C
InChIInChI=1S/C22H26N4O4/c1-3-8-26-14(2)17(12-23-26)22(29)25-9-6-15(7-10-25)21(28)16-4-5-19-18(11-16)24-20(27)13-30-19/h4-5,11-12,15H,3,6-10,13H2,1-2H3,(H,24,27)
InChIKeyCKKZLJFHRQYUKF-UHFFFAOYSA-N
XLogP2.67
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[1-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51598794
6-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960676
N-[4-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 46953247
6-[1-[(2R)-oxolane-2-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51589221
6-[1-[3-(6-methyl-2-pyridinyl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960684
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]acetamide
CID 46953243
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
1-[2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]acetyl]piperidine-4-carboxamide
CID 95800732
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
6-[1-[(4-methylquinazolin-2-yl)methyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86886035
6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960659
6-[1-(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86886257

Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one (CID 46960669) is 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one is CCCn1ncc(C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C.
What is the InChIKey of 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CKKZLJFHRQYUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-8-26-14(2)17(12-23-26)22(29)25-9-6-15(7-10-25)21(28)16-4-5-19-18(11-16)24-20(27)13-30-19/h4-5,11-12,15H,3,6-10,13H2,1-2H3,(H,24,27).
What are the key properties of 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 410.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46960669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).