4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C90H111Cl3N20O6 — CID 158180214

About 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 158180214) has the molecular formula C90H111Cl3N20O6 and a molecular weight of 1675.37 g/mol. Its IUPAC name is 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• PubChem CID: 158180214
• Molecular Formula: C90H111Cl3N20O6
• Molecular Weight: 1675.37 g/mol
• Exact Mass: 1672.81
• IUPAC Name: 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• SMILES: C.CC(C)OC(=O)NC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C31H37ClN6O4.C30H36ClN7O.C28H34ClN7O.CH4/c1-19(2)41-30(39)35-28(26-17-33-18-36(26)5)25-15-21-7-6-10-34-27(21)29(23-9-8-22(32)16-24(23)25)37-11-13-38(14-12-37)31(40)42-20(3)4;1-36-19-33-18-26(36)27(32)25-16-20-6-5-11-34-28(20)29(23-10-9-21(31)17-24(23)25)37-12-14-38(15-13-37)30(39)35-22-7-3-2-4-8-22;1-28(2,3)33-27(37)36-12-10-35(11-13-36)26-20-8-7-19(29)15-21(20)22(14-18-6-5-9-32-25(18)26)24(30)23-16-31-17-34(23)4;/h6-10,15-20,28-29H,11-14H2,1-5H3,(H,35,39);5-6,9-11,16-19,22,27,29H,2-4,7-8,12-15,32H2,1H3,(H,35,39);5-9,14-17,24,26H,10-13,30H2,1-4H3,(H,33,37);1H4/t28?,29-;27?,29-;24?,26-;/m000./s1
• InChIKey: FYMKYOOIBLQNIV-FKYOSULHSA-N
• XLogP: 15.10
• TPSA: 286.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.37
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The IUPAC name of 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 158180214) is 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The canonical SMILES for 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is C.CC(C)OC(=O)NC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21.

What is the InChIKey of 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The InChIKey is FYMKYOOIBLQNIV-FKYOSULHSA-N. The full InChI is InChI=1S/C31H37ClN6O4.C30H36ClN7O.C28H34ClN7O.CH4/c1-19(2)41-30(39)35-28(26-17-33-18-36(26)5)25-15-21-7-6-10-34-27(21)29(23-9-8-22(32)16-24(23)25)37-11-13-38(14-12-37)31(40)42-20(3)4;1-36-19-33-18-26(36)27(32)25-16-20-6-5-11-34-28(20)29(23-10-9-21(31)17-24(23)25)37-12-14-38(15-13-37)30(39)35-22-7-3-2-4-8-22;1-28(2,3)33-27(37)36-12-10-35(11-13-36)26-20-8-7-19(29)15-21(20)22(14-18-6-5-9-32-25(18)26)24(30)23-16-31-17-34(23)4;/h6-10,15-20,28-29H,11-14H2,1-5H3,(H,35,39);5-6,9-11,16-19,22,27,29H,2-4,7-8,12-15,32H2,1H3,(H,35,39);5-9,14-17,24,26H,10-13,30H2,1-4H3,(H,33,37);1H4/t28?,29-;27?,29-;24?,26-;/m000./s1.

What are the key properties of 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 1675.37 g/mol, XLogP of 15.10, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide;methane;propan-2-yl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158180214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).