methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C52H60N8O8 — CID 157169966

IUPACmethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/2C26H30N4O4/c1-26(2,3)34-25(33)29(4)19-12-14-30(15-13-19)23-22(17-8-6-5-7-9-17)27-20-11-10-18(24(31)32)16-21(20)28-23;1-26(2,3)34-25(32)27-19-12-14-30(15-13-19)23-22(17-8-6-5-7-9-17)28-20-11-10-18(24(31)33-4)16-21(20)29-23/h5-11,16,19H,12-15H2,1-4H3,(H,31,32);5-11,16,19H,12-15H2,1-4H3,(H,27,32)
InChIKeyANISEARJAXGMRR-UHFFFAOYSA-N
MW925.10 g/mol
LogP9.41
Rot. Bonds8

About methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 157169966) has the molecular formula C52H60N8O8 and a molecular weight of 925.10 g/mol. Its IUPAC name is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID157169966
Molecular FormulaC52H60N8O8
Molecular Weight925.10 g/mol
Exact Mass924.45
IUPAC Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/2C26H30N4O4/c1-26(2,3)34-25(33)29(4)19-12-14-30(15-13-19)23-22(17-8-6-5-7-9-17)27-20-11-10-18(24(31)32)16-21(20)28-23;1-26(2,3)34-25(32)27-19-12-14-30(15-13-19)23-22(17-8-6-5-7-9-17)28-20-11-10-18(24(31)33-4)16-21(20)29-23/h5-11,16,19H,12-15H2,1-4H3,(H,31,32);5-11,16,19H,12-15H2,1-4H3,(H,27,32)
InChIKeyANISEARJAXGMRR-UHFFFAOYSA-N
XLogP9.41
TPSA189.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.10
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid with MolForge

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Related Compounds

3-(Cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991020
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022
2-(4-Fluorophenyl)-3-(methyl(piperidin-4-yl)amino)quinoxaline-6-carboxylic acid
CID 50991568
US10781185, Example 111
CID 50991570
3-(4-Acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991573
3-(Isopropylamino)-2-phenylquinoxaline-6-carboxylic acid
CID 50992113
2-Phenyl-3-(4-(quinolin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992204
3-(4-(N-Methylacetamido)piperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50992393
3-(Phenethylamino)-2-phenylquinoxaline-6-carboxylic acid
CID 50992396
US10781185, Example 103
CID 67042342
Methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate
CID 162657114
3-(4-Methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991942

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]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 157169966) is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is CN(C(=O)OC(C)(C)C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1.
What is the InChIKey of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is ANISEARJAXGMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30N4O4/c1-26(2,3)34-25(33)29(4)19-12-14-30(15-13-19)23-22(17-8-6-5-7-9-17)27-20-11-10-18(24(31)32)16-21(20)28-23;1-26(2,3)34-25(32)27-19-12-14-30(15-13-19)23-22(17-8-6-5-7-9-17)28-20-11-10-18(24(31)33-4)16-21(20)29-23/h5-11,16,19H,12-15H2,1-4H3,(H,31,32);5-11,16,19H,12-15H2,1-4H3,(H,27,32).
What are the key properties of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 925.10 g/mol, XLogP of 9.41, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 157169966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).