N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide

C89H106Cl3N17O7 — CID 158992285

About N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide

N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 158992285) has the molecular formula C89H106Cl3N17O7 and a molecular weight of 1632.30 g/mol. Its IUPAC name is N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide
• PubChem CID: 158992285
• Molecular Formula: C89H106Cl3N17O7
• Molecular Weight: 1632.30 g/mol
• Exact Mass: 1629.75
• IUPAC Name: N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide
• SMILES: COC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.COC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21)c1cncn1C.COC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
• InChI: InChI=1S/C31H37ClN6O2.C29H35ClN6O2.C29H34ClN5O3/c1-36-20-33-19-27(36)30(40-2)26-17-21-7-6-12-34-28(21)29(24-11-10-22(32)18-25(24)26)37-13-15-38(16-14-37)31(39)35-23-8-4-3-5-9-23;1-29(2,3)33-28(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(38-5)24-17-31-18-34(24)4;1-29(2,3)38-28(36)35-13-11-34(12-14-35)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(37-5)24-17-31-18-33(24)4/h6-7,10-12,17-20,23,29-30H,3-5,8-9,13-16H2,1-2H3,(H,35,39);6-10,15-18,26-27H,11-14H2,1-5H3,(H,33,37);6-10,15-18,26-27H,11-14H2,1-5H3/t29-,30?;2*26-,27?/m000/s1
• InChIKey: JQHRBZFIFMWLED-ZDDXUBCLSA-N
• XLogP: 15.74
• TPSA: 223.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.30
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide?

The IUPAC name of N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide (CID 158992285) is N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide.

What is the SMILES notation for N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide?

The canonical SMILES for N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide is COC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.COC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21)c1cncn1C.COC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.

What is the InChIKey of N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide?

The InChIKey is JQHRBZFIFMWLED-ZDDXUBCLSA-N. The full InChI is InChI=1S/C31H37ClN6O2.C29H35ClN6O2.C29H34ClN5O3/c1-36-20-33-19-27(36)30(40-2)26-17-21-7-6-12-34-28(21)29(24-11-10-22(32)18-25(24)26)37-13-15-38(16-14-37)31(39)35-23-8-4-3-5-9-23;1-29(2,3)33-28(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(38-5)24-17-31-18-34(24)4;1-29(2,3)38-28(36)35-13-11-34(12-14-35)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(37-5)24-17-31-18-33(24)4/h6-7,10-12,17-20,23,29-30H,3-5,8-9,13-16H2,1-2H3,(H,35,39);6-10,15-18,26-27H,11-14H2,1-5H3,(H,33,37);6-10,15-18,26-27H,11-14H2,1-5H3/t29-,30?;2*26-,27?/m000/s1.

What are the key properties of N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide?

N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 1632.30 g/mol, XLogP of 15.74, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[(2S)-13-chloro-10-[methoxy-(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-carboxamide;tert-butyl 4-[(2S)-13-chloro-10-[methoxy-(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;4-[(2S)-13-chloro-10-[methoxy-(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]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 158992285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).