tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C87H102Cl3N15O9 — CID 159502812

About tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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 159502812) has the molecular formula C87H102Cl3N15O9 and a molecular weight of 1608.23 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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: tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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: 159502812
• Molecular Formula: C87H102Cl3N15O9
• Molecular Weight: 1608.23 g/mol
• Exact Mass: 1605.71
• IUPAC Name: tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• SMILES: Cc1[nH]cnc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cc1[nH]cnc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cc1[nH]cnc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/3C29H34ClN5O3/c3*1-18-26(33-17-32-18)29(5,37)23-15-19-7-6-10-31-24(19)25(21-9-8-20(30)16-22(21)23)34-11-13-35(14-12-34)27(36)38-28(2,3)4/h3*6-10,15-17,25,37H,11-14H2,1-5H3,(H,32,33)/t3*25-,29?/m000/s1
• InChIKey: LZPJHSOZCGSNRN-MRPDUZSMSA-N
• XLogP: 15.51
• TPSA: 283.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1608.23
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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 tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 159502812) is tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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 tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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 tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is Cc1[nH]cnc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cc1[nH]cnc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cc1[nH]cnc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.

What is the InChIKey of tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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 LZPJHSOZCGSNRN-MRPDUZSMSA-N. The full InChI is InChI=1S/3C29H34ClN5O3/c3*1-18-26(33-17-32-18)29(5,37)23-15-19-7-6-10-31-24(19)25(21-9-8-20(30)16-22(21)23)34-11-13-35(14-12-34)27(36)38-28(2,3)4/h3*6-10,15-17,25,37H,11-14H2,1-5H3,(H,32,33)/t3*25-,29?/m000/s1.

What are the key properties of tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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 1608.23 g/mol, XLogP of 15.51, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(5-methyl-1H-imidazol-4-yl)ethyl]-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 159502812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).