(3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde

C22H27N5O2 — CID 139566782

IUPAC(3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCc1cc(-c2nc3ccc(CN)cc3n2C[C@H]2CCCN(C=O)C2)cn(C)c1=O
InChIInChI=1S/C22H27N5O2/c1-15-8-18(13-25(2)22(15)29)21-24-19-6-5-16(10-23)9-20(19)27(21)12-17-4-3-7-26(11-17)14-28/h5-6,8-9,13-14,17H,3-4,7,10-12,23H2,1-2H3/t17-/m0/s1
InChIKeyJHDACEWRYBALBW-KRWDZBQOSA-N
MW393.49 g/mol
LogP2.04
Rot. Bonds5

About (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde

(3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 139566782) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
PubChem CID139566782
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCc1cc(-c2nc3ccc(CN)cc3n2C[C@H]2CCCN(C=O)C2)cn(C)c1=O
InChIInChI=1S/C22H27N5O2/c1-15-8-18(13-25(2)22(15)29)21-24-19-6-5-16(10-23)9-20(19)27(21)12-17-4-3-7-26(11-17)14-28/h5-6,8-9,13-14,17H,3-4,7,10-12,23H2,1-2H3/t17-/m0/s1
InChIKeyJHDACEWRYBALBW-KRWDZBQOSA-N
XLogP2.04
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

5-[1-[(1-acetylpiperidin-3-yl)methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 122538726
5-[1-(cyclopropylmethyl)-6-ethylbenzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 122549756
2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 134248576
(2S,3R)-2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoyl chloride
CID 146314971
tert-butyl (3R)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 122539015
tert-butyl (3S)-3-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-6-[[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 138606579
(2S,3R)-2-[2-[1-[[(3S)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoic acid
CID 161241957
tert-butyl (2S,3R)-2-[[3-(cyclopropylmethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248261
cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606564
propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248160
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 140843607
5-(1-ethylbenzimidazol-2-yl)-1,3-dimethylpyridin-2-one
CID 142740590

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The IUPAC name of (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde (CID 139566782) is (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde is Cc1cc(-c2nc3ccc(CN)cc3n2C[C@H]2CCCN(C=O)C2)cn(C)c1=O.
What is the InChIKey of (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The InChIKey is JHDACEWRYBALBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-8-18(13-25(2)22(15)29)21-24-19-6-5-16(10-23)9-20(19)27(21)12-17-4-3-7-26(11-17)14-28/h5-6,8-9,13-14,17H,3-4,7,10-12,23H2,1-2H3/t17-/m0/s1.
What are the key properties of (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
(3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 393.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 139566782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).