[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone

C22H23N5O2 — CID 24776358

IUPAC[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone
SMILESCCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2nc3ccc(OC)cc3[nH]2)C1
InChIInChI=1S/C22H23N5O2/c1-3-20-23-17-6-4-5-7-19(17)27(20)14-10-11-26(13-14)22(28)21-24-16-9-8-15(29-2)12-18(16)25-21/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyVTSVIVIZRMTHNK-CQSZACIVSA-N
MW389.46 g/mol
LogP3.57
Rot. Bonds4

About [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone

[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone (PubChem CID 24776358) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone
PubChem CID24776358
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone
SMILESCCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2nc3ccc(OC)cc3[nH]2)C1
InChIInChI=1S/C22H23N5O2/c1-3-20-23-17-6-4-5-7-19(17)27(20)14-10-11-26(13-14)22(28)21-24-16-9-8-15(29-2)12-18(16)25-21/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyVTSVIVIZRMTHNK-CQSZACIVSA-N
XLogP3.57
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-1-[(3R)-1-[(5-methoxy-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776351
8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione
CID 122508414
N-[3-(2-ethoxy-6-methoxybenzimidazol-1-yl)propyl]acetamide
CID 139451761
N-[2-(2-ethoxy-6-methoxybenzimidazol-1-yl)ethyl]butanamide
CID 139451763
N-[2-(2,6-dimethoxybenzimidazol-1-yl)ethyl]acetamide
CID 139451767
N-[2-(2-ethoxy-6-methoxybenzimidazol-1-yl)ethyl]propanamide
CID 139451769
N-[3-(2,6-dimethoxybenzimidazol-1-yl)propyl]acetamide
CID 139451776
N-[2-(2-ethoxy-6-methoxybenzimidazol-1-yl)ethyl]acetamide
CID 139451795
Carbamic acid, (oxybis(1H-benzimidazole-5,2-diyl))bis-, dimethyl ester
CID 399813
2-ethyl-1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl}-1H-1,3-benzodiazole
CID 24776350
2-ethyl-1-[(3S)-1-[(5-methoxy-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776352
2-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)acetamide
CID 870180

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone?
The IUPAC name of [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone (CID 24776358) is [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone is CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2nc3ccc(OC)cc3[nH]2)C1.
What is the InChIKey of [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone?
The InChIKey is VTSVIVIZRMTHNK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-3-20-23-17-6-4-5-7-19(17)27(20)14-10-11-26(13-14)22(28)21-24-16-9-8-15(29-2)12-18(16)25-21/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,24,25)/t14-/m1/s1.
What are the key properties of [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone?
[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 24776358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).