methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate

C26H24N6O3 — CID 135553452

IUPACmethyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1
InChIInChI=1S/C26H24N6O3/c1-16-12-18(32-11-10-27-15-32)14-20-23(16)31-24(30-20)22-19(8-9-28-25(22)33)29-21(26(34)35-2)13-17-6-4-3-5-7-17/h3-12,14-15,21H,13H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyMUPPDQPNBUPGRJ-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.61
Rot. Bonds7

About methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate

methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate (PubChem CID 135553452) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate
PubChem CID135553452
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Namemethyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1
InChIInChI=1S/C26H24N6O3/c1-16-12-18(32-11-10-27-15-32)14-20-23(16)31-24(30-20)22-19(8-9-28-25(22)33)29-21(26(34)35-2)13-17-6-4-3-5-7-17/h3-12,14-15,21H,13H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyMUPPDQPNBUPGRJ-UHFFFAOYSA-N
XLogP3.61
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553316
4-[(1-hydroxy-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553382
4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553355
4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553372
2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid
CID 135681637
3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one
CID 135681854
4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681763
4-[5-(diethylamino)pentan-2-ylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681802
4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135530495
4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 155076958
N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide
CID 135681930
4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate (CID 135553452) is methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1.
What is the InChIKey of methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate?
The InChIKey is MUPPDQPNBUPGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-16-12-18(32-11-10-27-15-32)14-20-23(16)31-24(30-20)22-19(8-9-28-25(22)33)29-21(26(34)35-2)13-17-6-4-3-5-7-17/h3-12,14-15,21H,13H2,1-2H3,(H,30,31)(H2,28,29,33).
What are the key properties of methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate?
methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate has a molecular weight of 468.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 135553452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).