benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

C69H80BrN9O14S2 — CID 157449253

IUPACbenzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCC1CCN(C(=O)OCc2ccccc2)CC1C(=O)CBr.Cc1ccc(S(=O)(=O)n2ccc3nc(C(CC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)C(=O)OC(C)(C)C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C35H40N4O7S.C18H20N4O4S.C16H20BrNO3/c1-23-11-13-26(14-12-23)47(43,44)39-18-16-29-32(39)36-20-30(37-29)27(33(41)46-35(3,4)5)19-31(40)28-21-38(17-15-24(28)2)34(42)45-22-25-9-7-6-8-10-25;1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4;1-12-7-8-18(10-14(12)15(19)9-17)16(20)21-11-13-5-3-2-4-6-13/h6-14,16,18,20,24,27-28H,15,17,19,21-22H2,1-5H3;5-11H,1-4H3,(H,20,21,23);2-6,12,14H,7-11H2,1H3
InChIKeyBSPKDERLULYVIL-UHFFFAOYSA-N
MW1403.49 g/mol
LogP12.22
Rot. Bonds16

About benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 157449253) has the molecular formula C69H80BrN9O14S2 and a molecular weight of 1403.49 g/mol. Its IUPAC name is benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID157449253
Molecular FormulaC69H80BrN9O14S2
Molecular Weight1403.49 g/mol
Exact Mass1401.44
IUPAC Namebenzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCC1CCN(C(=O)OCc2ccccc2)CC1C(=O)CBr.Cc1ccc(S(=O)(=O)n2ccc3nc(C(CC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)C(=O)OC(C)(C)C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C35H40N4O7S.C18H20N4O4S.C16H20BrNO3/c1-23-11-13-26(14-12-23)47(43,44)39-18-16-29-32(39)36-20-30(37-29)27(33(41)46-35(3,4)5)19-31(40)28-21-38(17-15-24(28)2)34(42)45-22-25-9-7-6-8-10-25;1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4;1-12-7-8-18(10-14(12)15(19)9-17)16(20)21-11-13-5-3-2-4-6-13/h6-14,16,18,20,24,27-28H,15,17,19,21-22H2,1-5H3;5-11H,1-4H3,(H,20,21,23);2-6,12,14H,7-11H2,1H3
InChIKeyBSPKDERLULYVIL-UHFFFAOYSA-N
XLogP12.22
TPSA287.55 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.49
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 157449253) is benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is CC1CCN(C(=O)OCc2ccccc2)CC1C(=O)CBr.Cc1ccc(S(=O)(=O)n2ccc3nc(C(CC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)C(=O)OC(C)(C)C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)cc1.
What is the InChIKey of benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is BSPKDERLULYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O7S.C18H20N4O4S.C16H20BrNO3/c1-23-11-13-26(14-12-23)47(43,44)39-18-16-29-32(39)36-20-30(37-29)27(33(41)46-35(3,4)5)19-31(40)28-21-38(17-15-24(28)2)34(42)45-22-25-9-7-6-8-10-25;1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4;1-12-7-8-18(10-14(12)15(19)9-17)16(20)21-11-13-5-3-2-4-6-13/h6-14,16,18,20,24,27-28H,15,17,19,21-22H2,1-5H3;5-11H,1-4H3,(H,20,21,23);2-6,12,14H,7-11H2,1H3.
What are the key properties of benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 1403.49 g/mol, XLogP of 12.22, 16 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 157449253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).