N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide

C95H94N20O3 — CID 160771282

About N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide

N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide (PubChem CID 160771282) has the molecular formula C95H94N20O3 and a molecular weight of 1563.93 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide
• PubChem CID: 160771282
• Molecular Formula: C95H94N20O3
• Molecular Weight: 1563.93 g/mol
• Exact Mass: 1562.78
• IUPAC Name: N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide
• SMILES: Cc1ccc2c(c1)C(Cn1ccnc1C)=Cc1cccnc1C2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1.Cc1ccc2c(c1)C(Cn1ccnc1C)=Cc1cccnc1C2N1CCN(C(=O)Nc2ccccc2)CC1.Cc1ccc2c(c1)C(Cn1ccnc1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1
• InChI: InChI=1S/2C32H31N7O.C31H32N6O/c2*1-22-5-10-28-29(18-22)26(21-39-13-12-34-23(39)2)19-25-4-3-11-35-30(25)31(28)37-14-16-38(17-15-37)32(40)36-27-8-6-24(20-33)7-9-27;1-22-10-11-27-28(19-22)25(21-37-14-13-32-23(37)2)20-24-7-6-12-33-29(24)30(27)35-15-17-36(18-16-35)31(38)34-26-8-4-3-5-9-26/h2*3-13,18-19,31H,14-17,21H2,1-2H3,(H,36,40);3-14,19-20,30H,15-18,21H2,1-2H3,(H,34,38)/t31-;;/m0../s1
• InChIKey: RZISYIKFTKIAIS-ATQCJDTDSA-N
• XLogP: 15.91
• TPSA: 246.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.93
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide?

The IUPAC name of N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide (CID 160771282) is N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide.

What is the SMILES notation for N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide?

The canonical SMILES for N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide is Cc1ccc2c(c1)C(Cn1ccnc1C)=Cc1cccnc1C2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1.Cc1ccc2c(c1)C(Cn1ccnc1C)=Cc1cccnc1C2N1CCN(C(=O)Nc2ccccc2)CC1.Cc1ccc2c(c1)C(Cn1ccnc1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1.

What is the InChIKey of N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide?

The InChIKey is RZISYIKFTKIAIS-ATQCJDTDSA-N. The full InChI is InChI=1S/2C32H31N7O.C31H32N6O/c2*1-22-5-10-28-29(18-22)26(21-39-13-12-34-23(39)2)19-25-4-3-11-35-30(25)31(28)37-14-16-38(17-15-37)32(40)36-27-8-6-24(20-33)7-9-27;1-22-10-11-27-28(19-22)25(21-37-14-13-32-23(37)2)20-24-7-6-12-33-29(24)30(27)35-15-17-36(18-16-35)31(38)34-26-8-4-3-5-9-26/h2*3-13,18-19,31H,14-17,21H2,1-2H3,(H,36,40);3-14,19-20,30H,15-18,21H2,1-2H3,(H,34,38)/t31-;;/m0../s1.

What are the key properties of N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide?

N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide has a molecular weight of 1563.93 g/mol, XLogP of 15.91, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 160771282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).