[(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate

C25H27N5O2 — CID 156744017

IUPAC[(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
SMILESCCC[C@H](OC(=O)c1cnc2ccc(-c3nc[nH]c3-c3cccc(C)n3)cc2c1)[C@@H](C)N
InChIInChI=1S/C25H27N5O2/c1-4-6-22(16(3)26)32-25(31)19-12-18-11-17(9-10-20(18)27-13-19)23-24(29-14-28-23)21-8-5-7-15(2)30-21/h5,7-14,16,22H,4,6,26H2,1-3H3,(H,28,29)/t16-,22+/m1/s1
InChIKeyIHQIYPOVWZIAQU-ZHRRBRCNSA-N
MW429.52 g/mol
LogP4.67
Rot. Bonds7

About [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate

[(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate (PubChem CID 156744017) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
PubChem CID156744017
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name[(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
SMILESCCC[C@H](OC(=O)c1cnc2ccc(-c3nc[nH]c3-c3cccc(C)n3)cc2c1)[C@@H](C)N
InChIInChI=1S/C25H27N5O2/c1-4-6-22(16(3)26)32-25(31)19-12-18-11-17(9-10-20(18)27-13-19)23-24(29-14-28-23)21-8-5-7-15(2)30-21/h5,7-14,16,22H,4,6,26H2,1-3H3,(H,28,29)/t16-,22+/m1/s1
InChIKeyIHQIYPOVWZIAQU-ZHRRBRCNSA-N
XLogP4.67
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The IUPAC name of [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate (CID 156744017) is [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate.
What is the SMILES notation for [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The canonical SMILES for [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate is CCC[C@H](OC(=O)c1cnc2ccc(-c3nc[nH]c3-c3cccc(C)n3)cc2c1)[C@@H](C)N.
What is the InChIKey of [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The InChIKey is IHQIYPOVWZIAQU-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-4-6-22(16(3)26)32-25(31)19-12-18-11-17(9-10-20(18)27-13-19)23-24(29-14-28-23)21-8-5-7-15(2)30-21/h5,7-14,16,22H,4,6,26H2,1-3H3,(H,28,29)/t16-,22+/m1/s1.
What are the key properties of [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
[(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-aminohexan-3-yl] 6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate is sourced from PubChem (CID 156744017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).