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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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

C65H70Cl2N10O4S2 — CID 160789894

About 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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

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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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 160789894) has the molecular formula C65H70Cl2N10O4S2 and a molecular weight of 1190.38 g/mol. Its IUPAC name is 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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: 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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: 160789894
• Molecular Formula: C65H70Cl2N10O4S2
• Molecular Weight: 1190.38 g/mol
• Exact Mass: 1188.44
• IUPAC Name: 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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(CN(Cc3ccccc3)Cc3cnc[nH]3)c3cccnc32)CC1.Cn1cnc(CN(CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)Cc2ccccc2)c1
• InChI: InChI=1S/C33H36ClN5O2S.C32H34ClN5O2S/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;1-41(39,40)38-14-11-24(12-15-38)31-29-10-9-27(33)17-25(29)16-26(30-8-5-13-35-32(30)31)20-37(21-28-18-34-22-36-28)19-23-6-3-2-4-7-23/h3-11,14,17-18,21,23,25,32H,12-13,15-16,19-20,22H2,1-2H3;2-10,13,16-18,22,24,31H,11-12,14-15,19-21H2,1H3,(H,34,36)
• InChIKey: SBRUNRCUVIKLOV-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 153.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.38
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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 160789894) is 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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(CN(Cc3ccccc3)Cc3cnc[nH]3)c3cccnc32)CC1.Cn1cnc(CN(CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)Cc2ccccc2)c1.

What is the InChIKey of 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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 SBRUNRCUVIKLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O2S.C32H34ClN5O2S/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;1-41(39,40)38-14-11-24(12-15-38)31-29-10-9-27(33)17-25(29)16-26(30-8-5-13-35-32(30)31)20-37(21-28-18-34-22-36-28)19-23-6-3-2-4-7-23/h3-11,14,17-18,21,23,25,32H,12-13,15-16,19-20,22H2,1-2H3;2-10,13,16-18,22,24,31H,11-12,14-15,19-21H2,1H3,(H,34,36).

What are the key properties of 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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?

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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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 1190.38 g/mol, XLogP of 11.65, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;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 160789894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).