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

C53H62N8O8 — CID 161211896

IUPACmethyl 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
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C27H32N4O4.C26H30N4O4/c1-27(2,3)35-26(33)30(4)20-13-15-31(16-14-20)24-23(18-9-7-6-8-10-18)28-21-12-11-19(25(32)34-5)17-22(21)29-24;1-26(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/h6-12,17,20H,13-16H2,1-5H3;5-11,16,19H,12-15H2,1-4H3,(H,31,32)
InChIKeyUWIPXMYICIHFKM-UHFFFAOYSA-N
MW939.13 g/mol
LogP9.75
Rot. Bonds8

About 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

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 (PubChem CID 161211896) has the molecular formula C53H62N8O8 and a molecular weight of 939.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID161211896
Molecular FormulaC53H62N8O8
Molecular Weight939.13 g/mol
Exact Mass938.47
IUPAC Namemethyl 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
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C27H32N4O4.C26H30N4O4/c1-27(2,3)35-26(33)30(4)20-13-15-31(16-14-20)24-23(18-9-7-6-8-10-18)28-21-12-11-19(25(32)34-5)17-22(21)29-24;1-26(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/h6-12,17,20H,13-16H2,1-5H3;5-11,16,19H,12-15H2,1-4H3,(H,31,32)
InChIKeyUWIPXMYICIHFKM-UHFFFAOYSA-N
XLogP9.75
TPSA180.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.13
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041699
methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate
CID 67042135
methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67042359
2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid
CID 123437224
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735
methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
CID 67042109
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112
methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 67041720
methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate
CID 70665039
methanol;3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenylquinoxaline-6-carboxylic acid;methyl 3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 159554574
sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide
CID 157363779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc2c1.
What is the InChIKey of 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?
The InChIKey is UWIPXMYICIHFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4.C26H30N4O4/c1-27(2,3)35-26(33)30(4)20-13-15-31(16-14-20)24-23(18-9-7-6-8-10-18)28-21-12-11-19(25(32)34-5)17-22(21)29-24;1-26(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/h6-12,17,20H,13-16H2,1-5H3;5-11,16,19H,12-15H2,1-4H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 939.13 g/mol, XLogP of 9.75, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161211896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).