methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate

C23H26N2O4 — CID 66716973

IUPACmethyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIInChI=1S/C23H26N2O4/c1-15-22(26)24-20-13-16(3-8-21(20)29-15)14-25-11-9-18(10-12-25)17-4-6-19(7-5-17)23(27)28-2/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyNIAVUDNSZXOEOC-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.57
Rot. Bonds4

About methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate

methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate (PubChem CID 66716973) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate
PubChem CID66716973
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIInChI=1S/C23H26N2O4/c1-15-22(26)24-20-13-16(3-8-21(20)29-15)14-25-11-9-18(10-12-25)17-4-6-19(7-5-17)23(27)28-2/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyNIAVUDNSZXOEOC-UHFFFAOYSA-N
XLogP3.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid
CID 66717295
N-cyclopropyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]acetamide
CID 66717065
N-methyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
CID 66716807
4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
CID 66716751
6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 158009004
1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 119047537
5-[1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-N-methylpyridine-2-carboxamide
CID 169189769
5-[1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperidin-4-yl]-N-methylpyridine-2-carboxamide
CID 169189691
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate (CID 66716973) is methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1.
What is the InChIKey of methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate?
The InChIKey is NIAVUDNSZXOEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-22(26)24-20-13-16(3-8-21(20)29-15)14-25-11-9-18(10-12-25)17-4-6-19(7-5-17)23(27)28-2/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,24,26).
What are the key properties of methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate?
methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate has a molecular weight of 394.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 66716973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).