methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate

C21H23N3O4 — CID 118338468

IUPACmethyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc(OC)cc2)c2nc[nH]c12
InChIInChI=1S/C21H23N3O4/c1-27-15-5-3-14(4-6-15)16-9-17(24-8-7-13(10-24)11-25)18(21(26)28-2)20-19(16)22-12-23-20/h3-6,9,12-13,25H,7-8,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyNZBBQJQUIIZGSM-ZDUSSCGKSA-N
MW381.43 g/mol
LogP2.84
Rot. Bonds5

About methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate

methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate (PubChem CID 118338468) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate
PubChem CID118338468
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc(OC)cc2)c2nc[nH]c12
InChIInChI=1S/C21H23N3O4/c1-27-15-5-3-14(4-6-15)16-9-17(24-8-7-13(10-24)11-25)18(21(26)28-2)20-19(16)22-12-23-20/h3-6,9,12-13,25H,7-8,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyNZBBQJQUIIZGSM-ZDUSSCGKSA-N
XLogP2.84
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate (CID 118338468) is methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate is COC(=O)c1c(N2CC[C@H](CO)C2)cc(-c2ccc(OC)cc2)c2nc[nH]c12.
What is the InChIKey of methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate?
The InChIKey is NZBBQJQUIIZGSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-15-5-3-14(4-6-15)16-9-17(24-8-7-13(10-24)11-25)18(21(26)28-2)20-19(16)22-12-23-20/h3-6,9,12-13,25H,7-8,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate?
methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-methoxyphenyl)-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 118338468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).