tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate

C53H62BrN7O8 — CID 157472162

IUPACtert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCNCC1.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(C3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C27H31N3O4.C16H11BrN2O2.C10H20N2O2/c1-27(2,3)34-26(32)28-20-13-10-18(11-14-20)24-23(17-8-6-5-7-9-17)29-21-15-12-19(25(31)33-4)16-22(21)30-24;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h5-9,12,15-16,18,20H,10-11,13-14H2,1-4H3,(H,28,32);2-9H,1H3;8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyBVDYKPLZHCSYLI-UHFFFAOYSA-N
MW1005.02 g/mol
LogP10.74
Rot. Bonds7

About tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate

tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate (PubChem CID 157472162) has the molecular formula C53H62BrN7O8 and a molecular weight of 1005.02 g/mol. Its IUPAC name is tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate
PubChem CID157472162
Molecular FormulaC53H62BrN7O8
Molecular Weight1005.02 g/mol
Exact Mass1003.38
IUPAC Nametert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCNCC1.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(C3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C27H31N3O4.C16H11BrN2O2.C10H20N2O2/c1-27(2,3)34-26(32)28-20-13-10-18(11-14-20)24-23(17-8-6-5-7-9-17)29-21-15-12-19(25(31)33-4)16-22(21)30-24;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h5-9,12,15-16,18,20H,10-11,13-14H2,1-4H3,(H,28,32);2-9H,1H3;8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyBVDYKPLZHCSYLI-UHFFFAOYSA-N
XLogP10.74
TPSA192.85 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.02
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-{[(2,3-di-2-pyridinyl-6-quinoxalinyl)carbonyl]amino}benzoate
CID 1330020
Methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate
CID 59800558
Methyl 2-phenyl-3-(1,2,3,4-tetrahydroquinolin-2-yl)quinoxaline-6-carboxylate
CID 67041707
Ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate
CID 68919603
Methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylquinoxaline-6-carboxylate
CID 90116414
Methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-phenylquinoxaline-6-carboxylate
CID 118453997
Methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate
CID 118501038
Methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate
CID 122470958
Methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate
CID 123751729
Methyl 3-[4-[[3-[6-methoxycarbonyl-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]quinoxalin-2-yl]phenyl]methylamino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate
CID 156546684
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
Cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate
CID 157249257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate (CID 157472162) is tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate is CC(C)(C)OC(=O)NC1CCNCC1.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(C3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1.
What is the InChIKey of tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate?
The InChIKey is BVDYKPLZHCSYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4.C16H11BrN2O2.C10H20N2O2/c1-27(2,3)34-26(32)28-20-13-10-18(11-14-20)24-23(17-8-6-5-7-9-17)29-21-15-12-19(25(31)33-4)16-22(21)30-24;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h5-9,12,15-16,18,20H,10-11,13-14H2,1-4H3,(H,28,32);2-9H,1H3;8,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate?
tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate has a molecular weight of 1005.02 g/mol, XLogP of 10.74, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-piperidin-4-ylcarbamate;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 157472162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).