[(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

IUPAC[(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
SMILESCOc1cc2c(cc1C(=O)Nc1cnc3cccnn13)=C/[N+](=C/C1CCC(N(C)C(=O)[C@H](C)OC(C)=O)CC1)N=2
InChIInChI=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
InChIKeyDZAYNVIODZLEBE-LJCYYPSBSA-O
MW546.61 g/mol
LogP1.33
Rot. Bonds7

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 CID163396538
Molecular FormulaC28H32N7O5+
Molecular Weight546.61 g/mol
Exact Mass546.25
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
SMILESCOc1cc2c(cc1C(=O)Nc1cnc3cccnn13)=C/[N+](=C/C1CCC(N(C)C(=O)[C@H](C)OC(C)=O)CC1)N=2
InChIInChI=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
InChIKeyDZAYNVIODZLEBE-LJCYYPSBSA-O
XLogP1.33
TPSA130.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).