methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate

C27H31FN4O4 — CID 70665039

IUPACmethyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)32-14-12-20(13-15-32)31(4)24-23(17-6-9-19(28)10-7-17)29-21-11-8-18(25(33)35-5)16-22(21)30-24/h6-11,16,20H,12-15H2,1-5H3
InChIKeyWLMKEVFCQIWVSP-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.06
Rot. Bonds4

About methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate

methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate (PubChem CID 70665039) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate
PubChem CID70665039
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Namemethyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)32-14-12-20(13-15-32)31(4)24-23(17-6-9-19(28)10-7-17)29-21-11-8-18(25(33)35-5)16-22(21)30-24/h6-11,16,20H,12-15H2,1-5H3
InChIKeyWLMKEVFCQIWVSP-UHFFFAOYSA-N
XLogP5.06
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate with MolForge

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Related Compounds

2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid
CID 123437224
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
methyl 3-[cyclopentyl(methyl)amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344743
tert-butyl 4-[methyl-[3-(methylamino)quinoxalin-2-yl]amino]piperidine-1-carboxylate
CID 71648017
methyl 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 161211896
methyl 2-[methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxylate
CID 86612176
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 157267531
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid
CID 70664881
methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344700

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate (CID 70665039) is methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate?
The InChIKey is WLMKEVFCQIWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)32-14-12-20(13-15-32)31(4)24-23(17-6-9-19(28)10-7-17)29-21-11-8-18(25(33)35-5)16-22(21)30-24/h6-11,16,20H,12-15H2,1-5H3.
What are the key properties of methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate?
methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate is sourced from PubChem (CID 70665039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).