[4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine

C49H64N8O3 — CID 157440382

IUPAC[4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine
SMILESC.C.C1CCN([C@H]2CCNC2)C1.COC(=O)c1ccc(Cc2nc3ccccc3[nH]2)cc1.O=C(c1ccc(Cc2nc3ccccc3[nH]2)cc1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C23H26N4O.C16H14N2O2.C8H16N2.2CH4/c28-23(27-14-11-19(16-27)26-12-3-4-13-26)18-9-7-17(8-10-18)15-22-24-20-5-1-2-6-21(20)25-22;1-20-16(19)12-8-6-11(7-9-12)10-15-17-13-4-2-3-5-14(13)18-15;1-2-6-10(5-1)8-3-4-9-7-8;;/h1-2,5-10,19H,3-4,11-16H2,(H,24,25);2-9H,10H2,1H3,(H,17,18);8-9H,1-7H2;2*1H4/t19-;;8-;;/m0.0../s1
InChIKeyBRPKJFBAKNJSOM-CLUPBWSOSA-N
MW813.10 g/mol
LogP8.12
Rot. Bonds8

About [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine

[4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine (PubChem CID 157440382) has the molecular formula C49H64N8O3 and a molecular weight of 813.10 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine
PubChem CID157440382
Molecular FormulaC49H64N8O3
Molecular Weight813.10 g/mol
Exact Mass812.51
IUPAC Name[4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine
SMILESC.C.C1CCN([C@H]2CCNC2)C1.COC(=O)c1ccc(Cc2nc3ccccc3[nH]2)cc1.O=C(c1ccc(Cc2nc3ccccc3[nH]2)cc1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C23H26N4O.C16H14N2O2.C8H16N2.2CH4/c28-23(27-14-11-19(16-27)26-12-3-4-13-26)18-9-7-17(8-10-18)15-22-24-20-5-1-2-6-21(20)25-22;1-20-16(19)12-8-6-11(7-9-12)10-15-17-13-4-2-3-5-14(13)18-15;1-2-6-10(5-1)8-3-4-9-7-8;;/h1-2,5-10,19H,3-4,11-16H2,(H,24,25);2-9H,10H2,1H3,(H,17,18);8-9H,1-7H2;2*1H4/t19-;;8-;;/m0.0../s1
InChIKeyBRPKJFBAKNJSOM-CLUPBWSOSA-N
XLogP8.12
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.10
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine with MolForge

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Related Compounds

Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956499
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134143095
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9830626
[(3S,4S)-1-acetyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
CID 72946536
[(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
CID 72946537
4-[[3-(1H-benzimidazol-2-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 44408145
methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate
CID 44534678
4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid
CID 52947570
tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
CID 72946738
tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
CID 127042876
Methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate
CID 2973894
methyl 4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 6484689

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine (CID 157440382) is [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine is C.C.C1CCN([C@H]2CCNC2)C1.COC(=O)c1ccc(Cc2nc3ccccc3[nH]2)cc1.O=C(c1ccc(Cc2nc3ccccc3[nH]2)cc1)N1CC[C@H](N2CCCC2)C1.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine?
The InChIKey is BRPKJFBAKNJSOM-CLUPBWSOSA-N. The full InChI is InChI=1S/C23H26N4O.C16H14N2O2.C8H16N2.2CH4/c28-23(27-14-11-19(16-27)26-12-3-4-13-26)18-9-7-17(8-10-18)15-22-24-20-5-1-2-6-21(20)25-22;1-20-16(19)12-8-6-11(7-9-12)10-15-17-13-4-2-3-5-14(13)18-15;1-2-6-10(5-1)8-3-4-9-7-8;;/h1-2,5-10,19H,3-4,11-16H2,(H,24,25);2-9H,10H2,1H3,(H,17,18);8-9H,1-7H2;2*1H4/t19-;;8-;;/m0.0../s1.
What are the key properties of [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine?
[4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine has a molecular weight of 813.10 g/mol, XLogP of 8.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;methane;methyl 4-(1H-benzimidazol-2-ylmethyl)benzoate;1-[(3S)-pyrrolidin-3-yl]pyrrolidine is sourced from PubChem (CID 157440382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).