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;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]piperazine-1-carboxylate

C84H98Cl3N19O6 — CID 157372252

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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]piperazine-1-carboxylate (PubChem CID 157372252) has the molecular formula C84H98Cl3N19O6 and a molecular weight of 1576.19 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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]piperazine-1-carboxylate
• PubChem CID: 157372252
• Molecular Formula: C84H98Cl3N19O6
• Molecular Weight: 1576.19 g/mol
• Exact Mass: 1573.70
• 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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]piperazine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(N)c3cncn3C)=Cc3cccnc32)CC1.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)O)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H36ClN7O.C27H31ClN6O3.C27H31ClN6O2/c1-36-19-33-18-26(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;1-27(2,36)37-26(35)34-11-9-33(10-12-34)25-19-7-6-18(28)14-20(19)21(13-17-5-4-8-31-24(17)25)23(29)22-15-30-16-32(22)3;1-17(2)36-27(35)34-11-9-33(10-12-34)26-20-7-6-19(28)14-21(20)22(13-18-5-4-8-31-25(18)26)24(29)23-15-30-16-32(23)3/h5-6,9-11,16-19,22,27,29H,2-4,7-8,12-15,32H2,1H3,(H,35,39);4-8,13-16,23,25,36H,9-12,29H2,1-3H3;4-8,13-17,24,26H,9-12,29H2,1-3H3/t27?,29-;23?,25-;24?,26-/m000/s1
• InChIKey: BJXCHCFTBNZLBL-USGLSJOGSA-N
• XLogP: 12.64
• TPSA: 291.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.19
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]piperazine-1-carboxylate (CID 157372252) 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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(N)c3cncn3C)=Cc3cccnc32)CC1.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)O)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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]piperazine-1-carboxylate?

The InChIKey is BJXCHCFTBNZLBL-USGLSJOGSA-N. The full InChI is InChI=1S/C30H36ClN7O.C27H31ClN6O3.C27H31ClN6O2/c1-36-19-33-18-26(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;1-27(2,36)37-26(35)34-11-9-33(10-12-34)25-19-7-6-18(28)14-20(19)21(13-17-5-4-8-31-24(17)25)23(29)22-15-30-16-32(22)3;1-17(2)36-27(35)34-11-9-33(10-12-34)26-20-7-6-19(28)14-21(20)22(13-18-5-4-8-31-25(18)26)24(29)23-15-30-16-32(23)3/h5-6,9-11,16-19,22,27,29H,2-4,7-8,12-15,32H2,1H3,(H,35,39);4-8,13-16,23,25,36H,9-12,29H2,1-3H3;4-8,13-17,24,26H,9-12,29H2,1-3H3/t27?,29-;23?,25-;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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]piperazine-1-carboxylate has a molecular weight of 1576.19 g/mol, XLogP of 12.64, 12 rotatable bonds, 5 hydrogen bond donors, and 21 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-cyclohexylpiperazine-1-carboxamide;2-hydroxypropan-2-yl 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]piperazine-1-carboxylate;propan-2-yl 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]piperazine-1-carboxylate is sourced from PubChem (CID 157372252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).