ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate

C24H27N5O4 — CID 46393187

IUPACethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC2CCN(c3nc4ccccc4n(C)c3=O)CC2)c1
InChIInChI=1S/C24H27N5O4/c1-3-33-23(31)16-7-6-8-18(15-16)26-24(32)25-17-11-13-29(14-12-17)21-22(30)28(2)20-10-5-4-9-19(20)27-21/h4-10,15,17H,3,11-14H2,1-2H3,(H2,25,26,32)
InChIKeyMBTUAICAHQHORI-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.90
Rot. Bonds5

About ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate

ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate (PubChem CID 46393187) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate
PubChem CID46393187
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC2CCN(c3nc4ccccc4n(C)c3=O)CC2)c1
InChIInChI=1S/C24H27N5O4/c1-3-33-23(31)16-7-6-8-18(15-16)26-24(32)25-17-11-13-29(14-12-17)21-22(30)28(2)20-10-5-4-9-19(20)27-21/h4-10,15,17H,3,11-14H2,1-2H3,(H2,25,26,32)
InChIKeyMBTUAICAHQHORI-UHFFFAOYSA-N
XLogP2.90
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea
CID 46393184
1-(3-bromophenyl)-3-[1-(3-oxo-4-propylquinoxalin-2-yl)piperidin-4-yl]urea
CID 50837447
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 24750878
1-(2-methylphenyl)-3-[1-(3-oxo-4-propylquinoxalin-2-yl)piperidin-4-yl]urea
CID 50837429
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea
CID 53021678
N-(3-ethoxypropyl)-1-(4-methyl-3-oxoquinoxalin-2-yl)piperidine-4-carboxamide
CID 30444209
1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea
CID 50837512
ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate
CID 129165031
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371
methyl 3-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
CID 47040076

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate (CID 46393187) is ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NC2CCN(c3nc4ccccc4n(C)c3=O)CC2)c1.
What is the InChIKey of ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate?
The InChIKey is MBTUAICAHQHORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-3-33-23(31)16-7-6-8-18(15-16)26-24(32)25-17-11-13-29(14-12-17)21-22(30)28(2)20-10-5-4-9-19(20)27-21/h4-10,15,17H,3,11-14H2,1-2H3,(H2,25,26,32).
What are the key properties of ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate?
ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate has a molecular weight of 449.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-methyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]carbamoylamino]benzoate is sourced from PubChem (CID 46393187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).