4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid

C22H30N2O4 — CID 154994157

IUPAC4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid
SMILESCC1(N2CCOc3cc(C(=O)N4CCCCC4)ccc32)CCC(C(=O)O)CC1
InChIInChI=1S/C22H30N2O4/c1-22(9-7-16(8-10-22)21(26)27)24-13-14-28-19-15-17(5-6-18(19)24)20(25)23-11-3-2-4-12-23/h5-6,15-16H,2-4,7-14H2,1H3,(H,26,27)
InChIKeyKKHMVTLIYBVKHX-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.55
Rot. Bonds3

About 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid

4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 154994157) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid
PubChem CID154994157
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid
SMILESCC1(N2CCOc3cc(C(=O)N4CCCCC4)ccc32)CCC(C(=O)O)CC1
InChIInChI=1S/C22H30N2O4/c1-22(9-7-16(8-10-22)21(26)27)24-13-14-28-19-15-17(5-6-18(19)24)20(25)23-11-3-2-4-12-23/h5-6,15-16H,2-4,7-14H2,1H3,(H,26,27)
InChIKeyKKHMVTLIYBVKHX-UHFFFAOYSA-N
XLogP3.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154994557
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
6-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carboxamide
CID 167390411
(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
CID 11701530
4-cyclohexyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 154994787
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
2-[acetyl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008295
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid (CID 154994157) is 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid is CC1(N2CCOc3cc(C(=O)N4CCCCC4)ccc32)CCC(C(=O)O)CC1.
What is the InChIKey of 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KKHMVTLIYBVKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-22(9-7-16(8-10-22)21(26)27)24-13-14-28-19-15-17(5-6-18(19)24)20(25)23-11-3-2-4-12-23/h5-6,15-16H,2-4,7-14H2,1H3,(H,26,27).
What are the key properties of 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid?
4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154994157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).