benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate

C34H42N6O5S — CID 90216812

IUPACbenzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate
SMILESCN1CCN(C)c2ncc(S(=O)(=O)NC3CCC(C(=O)N4CCN(C(=O)OCc5ccccc5)CC4c4ccccc4)CC3)cc21
InChIInChI=1S/C34H42N6O5S/c1-37-17-18-38(2)32-30(37)21-29(22-35-32)46(43,44)36-28-15-13-27(14-16-28)33(41)40-20-19-39(23-31(40)26-11-7-4-8-12-26)34(42)45-24-25-9-5-3-6-10-25/h3-12,21-22,27-28,31,36H,13-20,23-24H2,1-2H3
InChIKeyZODFPSWLAJSXSQ-UHFFFAOYSA-N
MW646.81 g/mol
LogP4.03
Rot. Bonds7

About benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate

benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate (PubChem CID 90216812) has the molecular formula C34H42N6O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate
PubChem CID90216812
Molecular FormulaC34H42N6O5S
Molecular Weight646.81 g/mol
Exact Mass646.29
IUPAC Namebenzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate
SMILESCN1CCN(C)c2ncc(S(=O)(=O)NC3CCC(C(=O)N4CCN(C(=O)OCc5ccccc5)CC4c4ccccc4)CC3)cc21
InChIInChI=1S/C34H42N6O5S/c1-37-17-18-38(2)32-30(37)21-29(22-35-32)46(43,44)36-28-15-13-27(14-16-28)33(41)40-20-19-39(23-31(40)26-11-7-4-8-12-26)34(42)45-24-25-9-5-3-6-10-25/h3-12,21-22,27-28,31,36H,13-20,23-24H2,1-2H3
InChIKeyZODFPSWLAJSXSQ-UHFFFAOYSA-N
XLogP4.03
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.81
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 90216946
ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 123729276
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate
CID 58291842
1-methyl-5-[[[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]methyl]pyrazole-4-carboxylic acid
CID 138622001
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
ethyl 4-[4-[[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]sulfamoyl]phenyl]benzoate
CID 77478338
N-[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide
CID 90216749
N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine-7-sulfonamide
CID 90216745
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-(2-methyl-6-phenylmorpholine-4-carbonyl)piperidine-1-carboxylate
CID 60587008
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate (CID 90216812) is benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate is CN1CCN(C)c2ncc(S(=O)(=O)NC3CCC(C(=O)N4CCN(C(=O)OCc5ccccc5)CC4c4ccccc4)CC3)cc21.
What is the InChIKey of benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate?
The InChIKey is ZODFPSWLAJSXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5S/c1-37-17-18-38(2)32-30(37)21-29(22-35-32)46(43,44)36-28-15-13-27(14-16-28)33(41)40-20-19-39(23-31(40)26-11-7-4-8-12-26)34(42)45-24-25-9-5-3-6-10-25/h3-12,21-22,27-28,31,36H,13-20,23-24H2,1-2H3.
What are the key properties of benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate?
benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate has a molecular weight of 646.81 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 90216812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).