methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate

C22H24N4O3 — CID 167508308

IUPACmethyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc3nc(CN4CCC[C@@H]4C)[nH]c3c2)c1
InChIInChI=1S/C22H24N4O3/c1-14-5-4-10-26(14)13-20-24-18-9-8-17(12-19(18)25-20)23-21(27)15-6-3-7-16(11-15)22(28)29-2/h3,6-9,11-12,14H,4-5,10,13H2,1-2H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyBEJMNUVFWKMECB-AWEZNQCLSA-N
MW392.46 g/mol
LogP3.59
Rot. Bonds5

About methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate

methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate (PubChem CID 167508308) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
PubChem CID167508308
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc3nc(CN4CCC[C@@H]4C)[nH]c3c2)c1
InChIInChI=1S/C22H24N4O3/c1-14-5-4-10-26(14)13-20-24-18-9-8-17(12-19(18)25-20)23-21(27)15-6-3-7-16(11-15)22(28)29-2/h3,6-9,11-12,14H,4-5,10,13H2,1-2H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyBEJMNUVFWKMECB-AWEZNQCLSA-N
XLogP3.59
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid
CID 163266294
tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 167508432
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide
CID 171638979
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 167508264
2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine
CID 93391422
1-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 163266022
1-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 167039503
1-N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
CID 167039502
4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508491
N-(3-acetylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide
CID 50980549
4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508420
4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508466

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate (CID 167508308) is methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc3nc(CN4CCC[C@@H]4C)[nH]c3c2)c1.
What is the InChIKey of methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate?
The InChIKey is BEJMNUVFWKMECB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14-5-4-10-26(14)13-20-24-18-9-8-17(12-19(18)25-20)23-21(27)15-6-3-7-16(11-15)22(28)29-2/h3,6-9,11-12,14H,4-5,10,13H2,1-2H3,(H,23,27)(H,24,25)/t14-/m0/s1.
What are the key properties of methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate?
methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate has a molecular weight of 392.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate is sourced from PubChem (CID 167508308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).