(3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride

C56H71Cl3N6O9 — CID 172949873

About (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride

(3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride (PubChem CID 172949873) has the molecular formula C56H71Cl3N6O9 and a molecular weight of 1078.58 g/mol. Its IUPAC name is (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride
• PubChem CID: 172949873
• Molecular Formula: C56H71Cl3N6O9
• Molecular Weight: 1078.58 g/mol
• Exact Mass: 1076.43
• IUPAC Name: (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride
• SMILES: CC(=O)c1nc(-c2ccc(C[C@@H](CCO)CC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.CO/N=C(\C)c1nc(-c2ccc(C[C@@H](CCO)CC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.CON.Cl
• InChI: InChI=1S/C28H34ClN3O4.C27H31ClN2O4.CH5NO.ClH/c1-18(2)36-27-11-10-23(16-24(27)29)26(34)15-21(12-13-33)14-20-6-8-22(9-7-20)25-17-32(4)28(30-25)19(3)31-35-5;1-17(2)34-26-10-9-22(15-23(26)28)25(33)14-20(11-12-31)13-19-5-7-21(8-6-19)24-16-30(4)27(29-24)18(3)32;1-3-2;/h6-11,16-18,21,33H,12-15H2,1-5H3;5-10,15-17,20,31H,11-14H2,1-4H3;2H2,1H3;1H/b31-19+;;;/t21-;20-;;/m11../s1
• InChIKey: KEVRBCXORPOLKS-XODVKSCFSA-N
• XLogP: 11.18
• TPSA: 202.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.58
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride?

The IUPAC name of (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride (CID 172949873) is (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride.

What is the SMILES notation for (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride?

The canonical SMILES for (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride is CC(=O)c1nc(-c2ccc(C[C@@H](CCO)CC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.CO/N=C(\C)c1nc(-c2ccc(C[C@@H](CCO)CC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.CON.Cl.

What is the InChIKey of (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride?

The InChIKey is KEVRBCXORPOLKS-XODVKSCFSA-N. The full InChI is InChI=1S/C28H34ClN3O4.C27H31ClN2O4.CH5NO.ClH/c1-18(2)36-27-11-10-23(16-24(27)29)26(34)15-21(12-13-33)14-20-6-8-22(9-7-20)25-17-32(4)28(30-25)19(3)31-35-5;1-17(2)34-26-10-9-22(15-23(26)28)25(33)14-20(11-12-31)13-19-5-7-21(8-6-19)24-16-30(4)27(29-24)18(3)32;1-3-2;/h6-11,16-18,21,33H,12-15H2,1-5H3;5-10,15-17,20,31H,11-14H2,1-4H3;2H2,1H3;1H/b31-19+;;;/t21-;20-;;/m11../s1.

What are the key properties of (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride?

(3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride has a molecular weight of 1078.58 g/mol, XLogP of 11.18, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride is sourced from PubChem (CID 172949873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).