[3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid

C27H35N5O3 — CID 159968849

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid
SMILESCN(C)C1CCN(C(=O)[C@@H]2CCCN(c3cccc(-c4nc5ccccc5n4C)c3)C2)C1.O=CO
InChIInChI=1S/C26H33N5O.CH2O2/c1-28(2)22-13-15-31(18-22)26(32)20-9-7-14-30(17-20)21-10-6-8-19(16-21)25-27-23-11-4-5-12-24(23)29(25)3;2-1-3/h4-6,8,10-12,16,20,22H,7,9,13-15,17-18H2,1-3H3;1H,(H,2,3)/t20-,22?;/m1./s1
InChIKeyOEGVNILGQTYZAS-DWUQZJAVSA-N
MW477.61 g/mol
LogP3.32
Rot. Bonds4

About [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid

[3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid (PubChem CID 159968849) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid
PubChem CID159968849
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid
SMILESCN(C)C1CCN(C(=O)[C@@H]2CCCN(c3cccc(-c4nc5ccccc5n4C)c3)C2)C1.O=CO
InChIInChI=1S/C26H33N5O.CH2O2/c1-28(2)22-13-15-31(18-22)26(32)20-9-7-14-30(17-20)21-10-6-8-19(16-21)25-27-23-11-4-5-12-24(23)29(25)3;2-1-3/h4-6,8,10-12,16,20,22H,7,9,13-15,17-18H2,1-3H3;1H,(H,2,3)/t20-,22?;/m1./s1
InChIKeyOEGVNILGQTYZAS-DWUQZJAVSA-N
XLogP3.32
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone
CID 67099362
[(3S)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 66977509
[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 159462672
1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid
CID 161256916
tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 59568263
(3S)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 67099408
[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 59568257
N,N,N'-trimethyl-N'-[1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-4-yl]ethane-1,2-diamine
CID 59568340
tert-butyl 3-[[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;formic acid
CID 161029585
[1-(1-methylbenzimidazol-2-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 166603413
3-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-1-methylquinoxalin-2-one
CID 53070305
2-methyl-1-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]propan-1-one
CID 59568379

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid (CID 159968849) is [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid is CN(C)C1CCN(C(=O)[C@@H]2CCCN(c3cccc(-c4nc5ccccc5n4C)c3)C2)C1.O=CO.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid?
The InChIKey is OEGVNILGQTYZAS-DWUQZJAVSA-N. The full InChI is InChI=1S/C26H33N5O.CH2O2/c1-28(2)22-13-15-31(18-22)26(32)20-9-7-14-30(17-20)21-10-6-8-19(16-21)25-27-23-11-4-5-12-24(23)29(25)3;2-1-3/h4-6,8,10-12,16,20,22H,7,9,13-15,17-18H2,1-3H3;1H,(H,2,3)/t20-,22?;/m1./s1.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid?
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid has a molecular weight of 477.61 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1-[3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-3-yl]methanone;formic acid is sourced from PubChem (CID 159968849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).