(2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid

C52H57BrCl2N10O5 — CID 157281890

About (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid

(2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid (PubChem CID 157281890) has the molecular formula C52H57BrCl2N10O5 and a molecular weight of 1052.90 g/mol. Its IUPAC name is (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid
• PubChem CID: 157281890
• Molecular Formula: C52H57BrCl2N10O5
• Molecular Weight: 1052.90 g/mol
• Exact Mass: 1050.31
• IUPAC Name: (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid
• SMILES: CN1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.Cn1cncc1C(=O)O.Cn1cncc1C(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C28H32ClN5O3.C19H19BrClN3.C5H6N2O2/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(35)23-16-30-17-32(23)4;1-23-7-9-24(10-8-23)19-15-5-4-14(21)12-16(15)17(20)11-13-3-2-6-22-18(13)19;1-7-3-6-2-4(7)5(8)9/h5-9,14-17,25-26,35H,10-13H2,1-4H3;2-6,11-12,19H,7-10H2,1H3;2-3H,1H3,(H,8,9)/t25-,26?;19-;/m00./s1
• InChIKey: AZTKPSJSGFBGAZ-ZVRSTOJDSA-N
• XLogP: 9.09
• TPSA: 158.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.90
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid?

The IUPAC name of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid (CID 157281890) is (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid.

What is the SMILES notation for (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid?

The canonical SMILES for (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid is CN1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.Cn1cncc1C(=O)O.Cn1cncc1C(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.

What is the InChIKey of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid?

The InChIKey is AZTKPSJSGFBGAZ-ZVRSTOJDSA-N. The full InChI is InChI=1S/C28H32ClN5O3.C19H19BrClN3.C5H6N2O2/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(35)23-16-30-17-32(23)4;1-23-7-9-24(10-8-23)19-15-5-4-14(21)12-16(15)17(20)11-13-3-2-6-22-18(13)19;1-7-3-6-2-4(7)5(8)9/h5-9,14-17,25-26,35H,10-13H2,1-4H3;2-6,11-12,19H,7-10H2,1H3;2-3H,1H3,(H,8,9)/t25-,26?;19-;/m00./s1.

What are the key properties of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid?

(2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid has a molecular weight of 1052.90 g/mol, XLogP of 9.09, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[hydroxy-(3-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;3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 157281890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).