2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate

C26H30N6O2 — CID 156743799

IUPAC2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
SMILESCNCCC(C)NCCOC(=O)c1cnc2ccc(-c3nc[nH]c3-c3cccc(C)n3)cc2c1
InChIInChI=1S/C26H30N6O2/c1-17(9-10-27-3)28-11-12-34-26(33)21-14-20-13-19(7-8-22(20)29-15-21)24-25(31-16-30-24)23-6-4-5-18(2)32-23/h4-8,13-17,27-28H,9-12H2,1-3H3,(H,30,31)
InChIKeyDDIYBLWMJXWSEU-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.74
Rot. Bonds10

About 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate

2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate (PubChem CID 156743799) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Name2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
PubChem CID156743799
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
SMILESCNCCC(C)NCCOC(=O)c1cnc2ccc(-c3nc[nH]c3-c3cccc(C)n3)cc2c1
InChIInChI=1S/C26H30N6O2/c1-17(9-10-27-3)28-11-12-34-26(33)21-14-20-13-19(7-8-22(20)29-15-21)24-25(31-16-30-24)23-6-4-5-18(2)32-23/h4-8,13-17,27-28H,9-12H2,1-3H3,(H,30,31)
InChIKeyDDIYBLWMJXWSEU-UHFFFAOYSA-N
XLogP3.74
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The IUPAC name of 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate (CID 156743799) is 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate.
What is the SMILES notation for 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The canonical SMILES for 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate is CNCCC(C)NCCOC(=O)c1cnc2ccc(-c3nc[nH]c3-c3cccc(C)n3)cc2c1.
What is the InChIKey of 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The InChIKey is DDIYBLWMJXWSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17(9-10-27-3)28-11-12-34-26(33)21-14-20-13-19(7-8-22(20)29-15-21)24-25(31-16-30-24)23-6-4-5-18(2)32-23/h4-8,13-17,27-28H,9-12H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate has a molecular weight of 458.57 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)butan-2-ylamino]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate is sourced from PubChem (CID 156743799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).