tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde

C56H63BrCl2N10O6 — CID 158836399

About tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde

tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde (PubChem CID 158836399) has the molecular formula C56H63BrCl2N10O6 and a molecular weight of 1122.99 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde
• PubChem CID: 158836399
• Molecular Formula: C56H63BrCl2N10O6
• Molecular Weight: 1122.99 g/mol
• Exact Mass: 1120.35
• IUPAC Name: tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.Cn1cnc(C(O)C2=Cc3cccnc3[C@@H](N3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)c1.Cn1cnc(C=O)c1
• InChI: InChI=1S/C28H32ClN5O3.C23H25BrClN3O2.C5H6N2O/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-30-24(18)25)26(35)23-16-32(4)17-31-23;1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-17-7-6-16(25)14-18(17)19(24)13-15-5-4-8-26-20(15)21;1-7-2-5(3-8)6-4-7/h5-9,14-17,25-26,35H,10-13H2,1-4H3;4-8,13-14,21H,9-12H2,1-3H3;2-4H,1H3/t25-,26?;21-;/m00./s1
• InChIKey: IXRQHWQIEKNNML-ITEBJRENSA-N
• XLogP: 10.51
• TPSA: 164.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.99
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde?

The IUPAC name of tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde (CID 158836399) is tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde.

What is the SMILES notation for tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde?

The canonical SMILES for tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde is CC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.Cn1cnc(C(O)C2=Cc3cccnc3[C@@H](N3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)c1.Cn1cnc(C=O)c1.

What is the InChIKey of tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde?

The InChIKey is IXRQHWQIEKNNML-ITEBJRENSA-N. The full InChI is InChI=1S/C28H32ClN5O3.C23H25BrClN3O2.C5H6N2O/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-30-24(18)25)26(35)23-16-32(4)17-31-23;1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-17-7-6-16(25)14-18(17)19(24)13-15-5-4-8-26-20(15)21;1-7-2-5(3-8)6-4-7/h5-9,14-17,25-26,35H,10-13H2,1-4H3;4-8,13-14,21H,9-12H2,1-3H3;2-4H,1H3/t25-,26?;21-;/m00./s1.

What are the key properties of tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde?

tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde has a molecular weight of 1122.99 g/mol, XLogP of 10.51, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-10-bromo-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-[hydroxy-(1-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;1-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 158836399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).