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'}

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

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Launch Full Analysis

Related Compounds

3-[methyl-[2-(methylamino)ethyl]amino]propyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
CID 156744201
[(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
CID 156744017
[(2R)-piperidin-2-yl]methyl 2-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-4-carboxylate
CID 167366794
4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylic acid
CID 167367237
6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-N-piperidin-4-ylquinolin-3-amine
CID 167367193
3-(1-ethylpyrazol-4-yl)-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline
CID 167367234
3-pyrrolidin-1-ylpropyl 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-4-carboxylate
CID 167367180
azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate
CID 167366888
N-[2-(6-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-amine
CID 167366616
6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-N-(5-piperazin-1-yl-2-pyridinyl)quinolin-3-amine
CID 167367124
2-pyrrolidin-1-ylethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridine-3-carboxylate
CID 167366803
1-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]propan-1-one
CID 166923595

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).