13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate

C51H60Cl2N6O7S3 — CID 158874743

IUPAC13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3C)c3cccnc32)CC1
InChIInChI=1S/C27H31ClN4O2S.C24H29ClN2O5S2/c1-19-29-12-16-31(19)13-4-5-21-17-22-18-23(28)7-8-24(22)26(27-25(21)6-3-11-30-27)20-9-14-32(15-10-20)35-34-33-2;1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23/h3,6-8,11-12,16-18,20,26H,4-5,9-10,13-15H2,1-2H3;3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3
InChIKeyJCHGQNPLJRXLMJ-UHFFFAOYSA-N
MW1036.18 g/mol
LogP11.89
Rot. Bonds17

About 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate

13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate (PubChem CID 158874743) has the molecular formula C51H60Cl2N6O7S3 and a molecular weight of 1036.18 g/mol. Its IUPAC name is 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate.

Molecular Properties

Compound Name13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
PubChem CID158874743
Molecular FormulaC51H60Cl2N6O7S3
Molecular Weight1036.18 g/mol
Exact Mass1034.31
IUPAC Name13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3C)c3cccnc32)CC1
InChIInChI=1S/C27H31ClN4O2S.C24H29ClN2O5S2/c1-19-29-12-16-31(19)13-4-5-21-17-22-18-23(28)7-8-24(22)26(27-25(21)6-3-11-30-27)20-9-14-32(15-10-20)35-34-33-2;1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23/h3,6-8,11-12,16-18,20,26H,4-5,9-10,13-15H2,1-2H3;3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3
InChIKeyJCHGQNPLJRXLMJ-UHFFFAOYSA-N
XLogP11.89
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.18
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate with MolForge

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Related Compounds

13-Chloro-10-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 10195899
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
CID 10257571
13-Chloro-10-(3-imidazol-1-ylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 10278465
CID 59110168
CID 59110168
4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide
CID 59122685
13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59677186
N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 59677366
3-[13-Chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-ol
CID 59677379
13-Chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59677384
13-Chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59677482
13-chloro-9-[(E)-2-(1-methylimidazol-4-yl)ethenyl]-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59677553
13-Chloro-9-(2-imidazol-1-ylethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59677570

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?
The IUPAC name of 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate (CID 158874743) is 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate.
What is the SMILES notation for 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?
The canonical SMILES for 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate is COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3C)c3cccnc32)CC1.
What is the InChIKey of 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?
The InChIKey is JCHGQNPLJRXLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2S.C24H29ClN2O5S2/c1-19-29-12-16-31(19)13-4-5-21-17-22-18-23(28)7-8-24(22)26(27-25(21)6-3-11-30-27)20-9-14-32(15-10-20)35-34-33-2;1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23/h3,6-8,11-12,16-18,20,26H,4-5,9-10,13-15H2,1-2H3;3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3.
What are the key properties of 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?
13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate has a molecular weight of 1036.18 g/mol, XLogP of 11.89, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate is sourced from PubChem (CID 158874743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).