[(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate

C28H32N7O5+ — CID 163396538

About [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 163396538) has the molecular formula C28H32N7O5+ and a molecular weight of 546.61 g/mol. Its IUPAC name is [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 163396538
• Molecular Formula: C28H32N7O5+
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate
• SMILES: COc1cc2c(cc1C(=O)Nc1cnc3cccnn13)=C/[N+](=C/C1CCC(N(C)C(=O)[C@H](C)OC(C)=O)CC1)N=2
• InChI: InChI=1S/C28H31N7O5/c1-17(40-18(2)36)28(38)33(3)21-9-7-19(8-10-21)15-34-16-20-12-22(24(39-4)13-23(20)32-34)27(37)31-26-14-29-25-6-5-11-30-35(25)26/h5-6,11-17,19,21H,7-10H2,1-4H3/p+1/b34-15-/t17-,19?,21?/m0/s1
• InChIKey: DZAYNVIODZLEBE-LJCYYPSBSA-O
• XLogP: 1.33
• TPSA: 130.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate (CID 163396538) is [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate is COc1cc2c(cc1C(=O)Nc1cnc3cccnn13)=C/[N+](=C/C1CCC(N(C)C(=O)[C@H](C)OC(C)=O)CC1)N=2.

What is the InChIKey of [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is DZAYNVIODZLEBE-LJCYYPSBSA-O. The full InChI is InChI=1S/C28H31N7O5/c1-17(40-18(2)36)28(38)33(3)21-9-7-19(8-10-21)15-34-16-20-12-22(24(39-4)13-23(20)32-34)27(37)31-26-14-29-25-6-5-11-30-35(25)26/h5-6,11-17,19,21H,7-10H2,1-4H3/p+1/b34-15-/t17-,19?,21?/m0/s1.

What are the key properties of [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 546.61 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 163396538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).