4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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

C98H112Cl3N21O9 — CID 158573898

About 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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 158573898) has the molecular formula C98H112Cl3N21O9 and a molecular weight of 1834.47 g/mol. Its IUPAC name is 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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: 158573898
• Molecular Formula: C98H112Cl3N21O9
• Molecular Weight: 1834.47 g/mol
• Exact Mass: 1831.80
• IUPAC Name: 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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: CC(C)OC(=O)NC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.[C-]#[N+]c1ccc(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C(C(NC(C)=O)c4cncn4C)=Cc4cccnc43)CC2)cc1
• InChI: InChI=1S/C33H31ClN8O2.C33H42ClN7O3.C32H39ClN6O4/c1-21(43)38-31(29-19-36-20-40(29)3)28-17-22-5-4-12-37-30(22)32(26-11-6-23(34)18-27(26)28)41-13-15-42(16-14-41)33(44)39-25-9-7-24(35-2)8-10-25;1-32(2,3)38-30(42)37-28(26-19-35-20-39(26)7)25-17-21-9-8-12-36-27(21)29(23-11-10-22(34)18-24(23)25)40-13-15-41(16-14-40)31(43)44-33(4,5)6;1-20(2)42-30(40)36-28(26-18-34-19-37(26)6)25-16-21-8-7-11-35-27(21)29(23-10-9-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(3,4)5/h4-12,17-20,31-32H,13-16H2,1,3H3,(H,38,43)(H,39,44);8-12,17-20,28-29H,13-16H2,1-7H3,(H2,37,38,42);7-11,16-20,28-29H,12-15H2,1-6H3,(H,36,40)/t31?,32-;2*28?,29-/m000/s1
• InChIKey: HSKPNNBIXVFARR-YOPJCYINSA-N
• XLogP: 17.33
• TPSA: 306.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.47
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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 158573898) is 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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 CC(C)OC(=O)NC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.[C-]#[N+]c1ccc(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C(C(NC(C)=O)c4cncn4C)=Cc4cccnc43)CC2)cc1.

What is the InChIKey of 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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 HSKPNNBIXVFARR-YOPJCYINSA-N. The full InChI is InChI=1S/C33H31ClN8O2.C33H42ClN7O3.C32H39ClN6O4/c1-21(43)38-31(29-19-36-20-40(29)3)28-17-22-5-4-12-37-30(22)32(26-11-6-23(34)18-27(26)28)41-13-15-42(16-14-41)33(44)39-25-9-7-24(35-2)8-10-25;1-32(2,3)38-30(42)37-28(26-19-35-20-39(26)7)25-17-21-9-8-12-36-27(21)29(23-11-10-22(34)18-24(23)25)40-13-15-41(16-14-40)31(43)44-33(4,5)6;1-20(2)42-30(40)36-28(26-18-34-19-37(26)6)25-16-21-8-7-11-35-27(21)29(23-10-9-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(3,4)5/h4-12,17-20,31-32H,13-16H2,1,3H3,(H,38,43)(H,39,44);8-12,17-20,28-29H,13-16H2,1-7H3,(H2,37,38,42);7-11,16-20,28-29H,12-15H2,1-6H3,(H,36,40)/t31?,32-;2*28?,29-/m000/s1.

What are the key properties of 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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 1834.47 g/mol, XLogP of 17.33, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide;tert-butyl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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;tert-butyl 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 158573898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).