methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid

C43H44N6O8 — CID 91398037

IUPACmethyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCOCC4)cc32)cc1.Cc1nc2ccc(C(=O)N3CCOCC3)cc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23N3O4.C21H21N3O4/c1-15-23-19-8-7-18(21(26)24-9-11-29-12-10-24)13-20(19)25(15)14-16-3-5-17(6-4-16)22(27)28-2;1-14-22-18-7-6-17(20(25)23-8-10-28-11-9-23)12-19(18)24(14)13-15-2-4-16(5-3-15)21(26)27/h3-8,13H,9-12,14H2,1-2H3;2-7,12H,8-11,13H2,1H3,(H,26,27)
InChIKeyPLJGNTUPVGEMNK-UHFFFAOYSA-N
MW772.86 g/mol
LogP5.22
Rot. Bonds8

About methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid

methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 91398037) has the molecular formula C43H44N6O8 and a molecular weight of 772.86 g/mol. Its IUPAC name is methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
PubChem CID91398037
Molecular FormulaC43H44N6O8
Molecular Weight772.86 g/mol
Exact Mass772.32
IUPAC Namemethyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCOCC4)cc32)cc1.Cc1nc2ccc(C(=O)N3CCOCC3)cc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23N3O4.C21H21N3O4/c1-15-23-19-8-7-18(21(26)24-9-11-29-12-10-24)13-20(19)25(15)14-16-3-5-17(6-4-16)22(27)28-2;1-14-22-18-7-6-17(20(25)23-8-10-28-11-9-23)12-19(18)24(14)13-15-2-4-16(5-3-15)21(26)27/h3-8,13H,9-12,14H2,1-2H3;2-7,12H,8-11,13H2,1H3,(H,26,27)
InChIKeyPLJGNTUPVGEMNK-UHFFFAOYSA-N
XLogP5.22
TPSA158.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.86
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956463
4-[[3-[[1-(4-Hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956492
Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956499
4-[[3-[[1-(3-Hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956491
4-[[3-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956500
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-yl)benzoate
CID 44432960
methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 45267624
methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 45269356
methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 45272732
4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoic acid
CID 45273671
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid (CID 91398037) is methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid is COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCOCC4)cc32)cc1.Cc1nc2ccc(C(=O)N3CCOCC3)cc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is PLJGNTUPVGEMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.C21H21N3O4/c1-15-23-19-8-7-18(21(26)24-9-11-29-12-10-24)13-20(19)25(15)14-16-3-5-17(6-4-16)22(27)28-2;1-14-22-18-7-6-17(20(25)23-8-10-28-11-9-23)12-19(18)24(14)13-15-2-4-16(5-3-15)21(26)27/h3-8,13H,9-12,14H2,1-2H3;2-7,12H,8-11,13H2,1H3,(H,26,27).
What are the key properties of methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 772.86 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 91398037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).