1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)

C104H176N20O15S5 — CID 159017739

IUPAC1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CC(C)N(C)C(C)C1.CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCN2CCCCC2C1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2C(C)CN(C)CC2C)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)N(C)C(C)C2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)N(C)C(C)C2)c(C(C)C)c1
InChIInChI=1S/C21H34N4O3S.3C21H36N4O3S.C20H34N4O3S/c1-15(2)18-9-7-10-19(16(3)4)20(18)22-21(26)23-29(27,28)25-13-12-24-11-6-5-8-17(24)14-25;2*1-13(2)18-9-15(5)10-19(14(3)4)20(18)22-21(26)23-29(27,28)25-11-16(6)24(8)17(7)12-25;1-13(2)18-9-15(5)10-19(14(3)4)20(18)22-21(26)23-29(27,28)25-16(6)11-24(8)12-17(25)7;1-13(2)17-9-8-10-18(14(3)4)19(17)21-20(25)22-28(26,27)24-11-15(5)23(7)16(6)12-24/h7,9-10,15-17H,5-6,8,11-14H2,1-4H3,(H2,22,23,26);3*9-10,13-14,16-17H,11-12H2,1-8H3,(H2,22,23,26);8-10,13-16H,11-12H2,1-7H3,(H2,21,22,25)
InChIKeyJTHNPKOFZHWZBA-UHFFFAOYSA-N
MW2107.01 g/mol
LogP17.69
Rot. Bonds25

About 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea) (PubChem CID 159017739) has the molecular formula C104H176N20O15S5 and a molecular weight of 2107.01 g/mol. Its IUPAC name is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea).

Molecular Properties

Compound Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)
PubChem CID159017739
Molecular FormulaC104H176N20O15S5
Molecular Weight2107.01 g/mol
Exact Mass2105.22
IUPAC Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CC(C)N(C)C(C)C1.CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCN2CCCCC2C1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2C(C)CN(C)CC2C)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)N(C)C(C)C2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)N(C)C(C)C2)c(C(C)C)c1
InChIInChI=1S/C21H34N4O3S.3C21H36N4O3S.C20H34N4O3S/c1-15(2)18-9-7-10-19(16(3)4)20(18)22-21(26)23-29(27,28)25-13-12-24-11-6-5-8-17(24)14-25;2*1-13(2)18-9-15(5)10-19(14(3)4)20(18)22-21(26)23-29(27,28)25-11-16(6)24(8)17(7)12-25;1-13(2)18-9-15(5)10-19(14(3)4)20(18)22-21(26)23-29(27,28)25-16(6)11-24(8)12-17(25)7;1-13(2)17-9-8-10-18(14(3)4)19(17)21-20(25)22-28(26,27)24-11-15(5)23(7)16(6)12-24/h7,9-10,15-17H,5-6,8,11-14H2,1-4H3,(H2,22,23,26);3*9-10,13-14,16-17H,11-12H2,1-8H3,(H2,22,23,26);8-10,13-16H,11-12H2,1-7H3,(H2,21,22,25)
InChIKeyJTHNPKOFZHWZBA-UHFFFAOYSA-N
XLogP17.69
TPSA408.75 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.01
LogP ≤ 517.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)?
The IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea) (CID 159017739) is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea).
What is the SMILES notation for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)?
The canonical SMILES for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea) is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CC(C)N(C)C(C)C1.CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCN2CCCCC2C1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2C(C)CN(C)CC2C)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)N(C)C(C)C2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)N(C)C(C)C2)c(C(C)C)c1.
What is the InChIKey of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)?
The InChIKey is JTHNPKOFZHWZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S.3C21H36N4O3S.C20H34N4O3S/c1-15(2)18-9-7-10-19(16(3)4)20(18)22-21(26)23-29(27,28)25-13-12-24-11-6-5-8-17(24)14-25;2*1-13(2)18-9-15(5)10-19(14(3)4)20(18)22-21(26)23-29(27,28)25-11-16(6)24(8)17(7)12-25;1-13(2)18-9-15(5)10-19(14(3)4)20(18)22-21(26)23-29(27,28)25-16(6)11-24(8)12-17(25)7;1-13(2)17-9-8-10-18(14(3)4)19(17)21-20(25)22-28(26,27)24-11-15(5)23(7)16(6)12-24/h7,9-10,15-17H,5-6,8,11-14H2,1-4H3,(H2,22,23,26);3*9-10,13-14,16-17H,11-12H2,1-8H3,(H2,22,23,26);8-10,13-16H,11-12H2,1-7H3,(H2,21,22,25).
What are the key properties of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)?
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea) has a molecular weight of 2107.01 g/mol, XLogP of 17.69, 25 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea) is sourced from PubChem (CID 159017739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).