N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide

C26H31N7O3 — CID 167272176

IUPACN-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide
SMILESC=N/C(=C\C(=C/C)Oc1ccc2nc(Nc3cc(C4CC4)nn(C(C)C)c3=O)n(C)c2c1)NC(C)=O
InChIInChI=1S/C26H31N7O3/c1-7-18(13-24(27-5)28-16(4)34)36-19-10-11-20-23(12-19)32(6)26(29-20)30-22-14-21(17-8-9-17)31-33(15(2)3)25(22)35/h7,10-15,17H,5,8-9H2,1-4,6H3,(H,28,34)(H,29,30)/b18-7+,24-13+
InChIKeyMKRBYPKYMINUEM-XTDBKGLHSA-N
MW489.58 g/mol
LogP4.29
Rot. Bonds9

About N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide

N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide (PubChem CID 167272176) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide.

Molecular Properties

Compound NameN-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide
PubChem CID167272176
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC NameN-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide
SMILESC=N/C(=C\C(=C/C)Oc1ccc2nc(Nc3cc(C4CC4)nn(C(C)C)c3=O)n(C)c2c1)NC(C)=O
InChIInChI=1S/C26H31N7O3/c1-7-18(13-24(27-5)28-16(4)34)36-19-10-11-20-23(12-19)32(6)26(29-20)30-22-14-21(17-8-9-17)31-33(15(2)3)25(22)35/h7,10-15,17H,5,8-9H2,1-4,6H3,(H,28,34)(H,29,30)/b18-7+,24-13+
InChIKeyMKRBYPKYMINUEM-XTDBKGLHSA-N
XLogP4.29
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide?
The IUPAC name of N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide (CID 167272176) is N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide.
What is the SMILES notation for N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide?
The canonical SMILES for N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide is C=N/C(=C\C(=C/C)Oc1ccc2nc(Nc3cc(C4CC4)nn(C(C)C)c3=O)n(C)c2c1)NC(C)=O.
What is the InChIKey of N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide?
The InChIKey is MKRBYPKYMINUEM-XTDBKGLHSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-7-18(13-24(27-5)28-16(4)34)36-19-10-11-20-23(12-19)32(6)26(29-20)30-22-14-21(17-8-9-17)31-33(15(2)3)25(22)35/h7,10-15,17H,5,8-9H2,1-4,6H3,(H,28,34)(H,29,30)/b18-7+,24-13+.
What are the key properties of N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide?
N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide has a molecular weight of 489.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-[2-[(6-cyclopropyl-3-oxo-2-propan-2-ylpyridazin-4-yl)amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide is sourced from PubChem (CID 167272176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).