N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C86H109Cl3N18O13S4 — CID 158319606

IUPACN-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESC.C.C.CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(NS(C)(=O)=O)c3cncn3C)=Cc3cccnc32)CC1.Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21.Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN6O5S.C28H33ClN6O4S.C25H29ClN6O4S2.3CH4/c1-35-19-32-18-26(35)28(34-43(2,39)40)25-16-20-4-3-9-33-27(20)29(23-6-5-21(31)17-24(23)25)36-10-12-37(13-11-36)30(38)42-22-7-14-41-15-8-22;1-18(2)39-28(36)35-12-10-34(11-13-35)27-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)27)26(32-40(4,37)38)24-16-30-17-33(24)3;1-30-16-27-15-22(30)24(29-37(2,33)34)21-13-17-5-4-8-28-23(17)25(19-7-6-18(26)14-20(19)21)31-9-11-32(12-10-31)38(3,35)36;;;/h3-6,9,16-19,22,28-29,34H,7-8,10-15H2,1-2H3;5-9,14-18,26-27,32H,10-13H2,1-4H3;4-8,13-16,24-25,29H,9-12H2,1-3H3;3*1H4/t28?,29-;26?,27-;24?,25-;;;/m000.../s1
InChIKeyGORKJEBBABMZIY-ZBZOGQDSSA-N
MW1837.56 g/mol
LogP11.69
Rot. Bonds18

About N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 158319606) has the molecular formula C86H109Cl3N18O13S4 and a molecular weight of 1837.56 g/mol. Its IUPAC name is N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound NameN-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID158319606
Molecular FormulaC86H109Cl3N18O13S4
Molecular Weight1837.56 g/mol
Exact Mass1834.64
IUPAC NameN-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESC.C.C.CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(NS(C)(=O)=O)c3cncn3C)=Cc3cccnc32)CC1.Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21.Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN6O5S.C28H33ClN6O4S.C25H29ClN6O4S2.3CH4/c1-35-19-32-18-26(35)28(34-43(2,39)40)25-16-20-4-3-9-33-27(20)29(23-6-5-21(31)17-24(23)25)36-10-12-37(13-11-36)30(38)42-22-7-14-41-15-8-22;1-18(2)39-28(36)35-12-10-34(11-13-35)27-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)27)26(32-40(4,37)38)24-16-30-17-33(24)3;1-30-16-27-15-22(30)24(29-37(2,33)34)21-13-17-5-4-8-28-23(17)25(19-7-6-18(26)14-20(19)21)31-9-11-32(12-10-31)38(3,35)36;;;/h3-6,9,16-19,22,28-29,34H,7-8,10-15H2,1-2H3;5-9,14-18,26-27,32H,10-13H2,1-4H3;4-8,13-16,24-25,29H,9-12H2,1-3H3;3*1H4/t28?,29-;26?,27-;24?,25-;;;/m000.../s1
InChIKeyGORKJEBBABMZIY-ZBZOGQDSSA-N
XLogP11.69
TPSA346.05 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.56
LogP ≤ 511.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 158319606) is N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is C.C.C.CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(NS(C)(=O)=O)c3cncn3C)=Cc3cccnc32)CC1.Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21.Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21.
What is the InChIKey of N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is GORKJEBBABMZIY-ZBZOGQDSSA-N. The full InChI is InChI=1S/C30H35ClN6O5S.C28H33ClN6O4S.C25H29ClN6O4S2.3CH4/c1-35-19-32-18-26(35)28(34-43(2,39)40)25-16-20-4-3-9-33-27(20)29(23-6-5-21(31)17-24(23)25)36-10-12-37(13-11-36)30(38)42-22-7-14-41-15-8-22;1-18(2)39-28(36)35-12-10-34(11-13-35)27-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)27)26(32-40(4,37)38)24-16-30-17-33(24)3;1-30-16-27-15-22(30)24(29-37(2,33)34)21-13-17-5-4-8-28-23(17)25(19-7-6-18(26)14-20(19)21)31-9-11-32(12-10-31)38(3,35)36;;;/h3-6,9,16-19,22,28-29,34H,7-8,10-15H2,1-2H3;5-9,14-18,26-27,32H,10-13H2,1-4H3;4-8,13-16,24-25,29H,9-12H2,1-3H3;3*1H4/t28?,29-;26?,27-;24?,25-;;;/m000.../s1.
What are the key properties of N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 1837.56 g/mol, XLogP of 11.69, 18 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]methanesulfonamide;methane;oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158319606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).