bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate

C54H68N8O10 — CID 139084608

IUPACbis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCCN1CCCC1=O.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCCN1CCCC1=O.O.O
InChIInChI=1S/2C27H32N4O4.2H2O/c2*1-2-35-27(33)21-8-11-24-23(19-21)28-26(31(24)14-4-13-30-12-3-5-25(30)32)20-6-9-22(10-7-20)29-15-17-34-18-16-29;;/h2*6-11,19H,2-5,12-18H2,1H3;2*1H2
InChIKeyZXJVYGWXUQLOQO-UHFFFAOYSA-N
MW989.18 g/mol
LogP5.81
Rot. Bonds16

About bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate

bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate (PubChem CID 139084608) has the molecular formula C54H68N8O10 and a molecular weight of 989.18 g/mol. Its IUPAC name is bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate.

Molecular Properties

Compound Namebis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate
PubChem CID139084608
Molecular FormulaC54H68N8O10
Molecular Weight989.18 g/mol
Exact Mass988.51
IUPAC Namebis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCCN1CCCC1=O.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCCN1CCCC1=O.O.O
InChIInChI=1S/2C27H32N4O4.2H2O/c2*1-2-35-27(33)21-8-11-24-23(19-21)28-26(31(24)14-4-13-30-12-3-5-25(30)32)20-6-9-22(10-7-20)29-15-17-34-18-16-29;;/h2*6-11,19H,2-5,12-18H2,1H3;2*1H2
InChIKeyZXJVYGWXUQLOQO-UHFFFAOYSA-N
XLogP5.81
TPSA216.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.18
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-yl)benzoate
CID 44432960
ethyl 3-(N-[2-(2-oxo-2-phenylmethoxyethyl)-1-[[4-[N'-(2-oxo-2-phenylmethoxyethyl)carbamimidoyl]phenyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carbonyl]anilino)propanoate
CID 168297842
Ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenyl-1H-benzimidazole-5-carboxylate
CID 90682067
Ethyl 2-[4-(dimethylamino)phenyl]-1-(2-hydroxyethyl)benzimidazole-5-carboxylate
CID 73333807
Methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate
CID 10028660
Methyl 2-(9-ethyl-9H-carbazol-3-yl)-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylate
CID 76281450
Ethyl 1-(2-methoxyethyl)-2-[9-(2-methoxyethyl)-9H-carbazol-3-yl]-1H-benzimidazole-5-carboxylate
CID 76282962
Methyl 1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylate
CID 44442503
Ethyl 1-(2-hydroxyethyl)-2-phenylbenzimidazole-5-carboxylate
CID 73333684
Ethyl 1-(2-hydroxyethyl)-2-(4-piperidin-1-ylphenyl)benzimidazole-5-carboxylate
CID 73333808
methyl (4S)-4-[[(4-fluorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 75410927

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate?
The IUPAC name of bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate (CID 139084608) is bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate.
What is the SMILES notation for bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate?
The canonical SMILES for bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCCN1CCCC1=O.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCCN1CCCC1=O.O.O.
What is the InChIKey of bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate?
The InChIKey is ZXJVYGWXUQLOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H32N4O4.2H2O/c2*1-2-35-27(33)21-8-11-24-23(19-21)28-26(31(24)14-4-13-30-12-3-5-25(30)32)20-6-9-22(10-7-20)29-15-17-34-18-16-29;;/h2*6-11,19H,2-5,12-18H2,1H3;2*1H2.
What are the key properties of bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate?
bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate has a molecular weight of 989.18 g/mol, XLogP of 5.81, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 2-(4-morpholin-4-ylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate);dihydrate is sourced from PubChem (CID 139084608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).