[8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol

C27H25N3O2 — CID 129027685

IUPAC[8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol
SMILESCc1ccc(O[C@H](C)c2ccccc2)c2c(CO)cc(-c3nc4ccccc4n3C)nc12
InChIInChI=1S/C27H25N3O2/c1-17-13-14-24(32-18(2)19-9-5-4-6-10-19)25-20(16-31)15-22(28-26(17)25)27-29-21-11-7-8-12-23(21)30(27)3/h4-15,18,31H,16H2,1-3H3/t18-/m1/s1
InChIKeyIZPQYRWBCPWTDH-GOSISDBHSA-N
MW423.52 g/mol
LogP5.73
Rot. Bonds5

About [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol

[8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol (PubChem CID 129027685) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol
PubChem CID129027685
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name[8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol
SMILESCc1ccc(O[C@H](C)c2ccccc2)c2c(CO)cc(-c3nc4ccccc4n3C)nc12
InChIInChI=1S/C27H25N3O2/c1-17-13-14-24(32-18(2)19-9-5-4-6-10-19)25-20(16-31)15-22(28-26(17)25)27-29-21-11-7-8-12-23(21)30(27)3/h4-15,18,31H,16H2,1-3H3/t18-/m1/s1
InChIKeyIZPQYRWBCPWTDH-GOSISDBHSA-N
XLogP5.73
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
CID 129027681
2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
CID 129027666
4-methyl-6-(1-methylbenzimidazol-2-yl)pyridine-2-carboxylic acid
CID 134595074
1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-4-phenyl-2-pyridinyl]benzimidazole
CID 15804948
5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one
CID 129027704
2-indolizin-2-yl-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid;2-indolizin-2-yl-8-methyl-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid;8-methyl-5-[(1R)-1-phenylethoxy]-2-pyrazolo[1,5-a]pyridin-2-ylquinoline-4-carboxylic acid
CID 164974583
1-methyl-2-(6-methyl-2-pyridinyl)benzimidazole
CID 71344812
2-ethyl-6-(1-methylbenzimidazol-2-yl)pyridine-3-carboxylic acid
CID 116532988
2-(chloromethyl)-4-(1-phenylethoxy)quinoline
CID 63445964
5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 129027582
1-methyl-2-[6-(3-methyl-1H-indol-2-yl)-2-pyridinyl]benzimidazole
CID 123623566
3-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 55689465

Frequently Asked Questions

What is the IUPAC name of [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol?
The IUPAC name of [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol (CID 129027685) is [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol.
What is the SMILES notation for [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol?
The canonical SMILES for [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol is Cc1ccc(O[C@H](C)c2ccccc2)c2c(CO)cc(-c3nc4ccccc4n3C)nc12.
What is the InChIKey of [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol?
The InChIKey is IZPQYRWBCPWTDH-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-17-13-14-24(32-18(2)19-9-5-4-6-10-19)25-20(16-31)15-22(28-26(17)25)27-29-21-11-7-8-12-23(21)30(27)3/h4-15,18,31H,16H2,1-3H3/t18-/m1/s1.
What are the key properties of [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol?
[8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol has a molecular weight of 423.52 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol is sourced from PubChem (CID 129027685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).