13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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

C75H80Cl4IN9O6S3 — CID 157256031

About 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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

13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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 (PubChem CID 157256031) has the molecular formula C75H80Cl4IN9O6S3 and a molecular weight of 1568.44 g/mol. Its IUPAC name is 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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.

Molecular Properties

• Compound Name: 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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
• PubChem CID: 157256031
• Molecular Formula: C75H80Cl4IN9O6S3
• Molecular Weight: 1568.44 g/mol
• Exact Mass: 1565.32
• IUPAC Name: 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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
• SMILES: CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCl)c3cccnc32)CC1.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CI)c3cccnc32)CC1.Cn1cnc(CN(CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)Cc2ccccc2)c1
• InChI: InChI=1S/C33H36ClN5O2S.C21H22Cl2N2O2S.C21H22ClIN2O2S/c1-37-21-29(36-23-37)22-38(19-24-7-4-3-5-8-24)20-27-17-26-18-28(34)10-11-30(26)32(33-31(27)9-6-14-35-33)25-12-15-39(16-13-25)42(2,40)41;1-28(26,27)25-9-6-14(7-10-25)20-18-5-4-17(23)12-15(18)11-16(13-22)19-3-2-8-24-21(19)20;1-28(26,27)25-9-6-14(7-10-25)20-18-5-4-17(22)12-15(18)11-16(13-23)19-3-2-8-24-21(19)20/h3-11,14,17-18,21,23,25,32H,12-13,15-16,19-20,22H2,1-2H3;2*2-5,8,11-12,14,20H,6-7,9-10,13H2,1H3
• InChIKey: AWXCTDZLNHYEFL-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 171.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.44
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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?

The IUPAC name of 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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 157256031) is 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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.

What is the SMILES notation for 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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?

The canonical SMILES for 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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 is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCl)c3cccnc32)CC1.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CI)c3cccnc32)CC1.Cn1cnc(CN(CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)Cc2ccccc2)c1.

What is the InChIKey of 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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?

The InChIKey is AWXCTDZLNHYEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O2S.C21H22Cl2N2O2S.C21H22ClIN2O2S/c1-37-21-29(36-23-37)22-38(19-24-7-4-3-5-8-24)20-27-17-26-18-28(34)10-11-30(26)32(33-31(27)9-6-14-35-33)25-12-15-39(16-13-25)42(2,40)41;1-28(26,27)25-9-6-14(7-10-25)20-18-5-4-17(23)12-15(18)11-16(13-22)19-3-2-8-24-21(19)20;1-28(26,27)25-9-6-14(7-10-25)20-18-5-4-17(22)12-15(18)11-16(13-23)19-3-2-8-24-21(19)20/h3-11,14,17-18,21,23,25,32H,12-13,15-16,19-20,22H2,1-2H3;2*2-5,8,11-12,14,20H,6-7,9-10,13H2,1H3.

What are the key properties of 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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?

13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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 has a molecular weight of 1568.44 g/mol, XLogP of 15.29, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-(iodomethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;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 is sourced from PubChem (CID 157256031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).