4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde

C28H40N6O3 — CID 156892875

IUPAC4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde
SMILESCNC1CCCCC1.Cc1nc2ccc(N(C)C(C=O)c3cccnc3)cc2[nH]1.O=CC1CC(O)CN1
InChIInChI=1S/C16H16N4O.C7H15N.C5H9NO2/c1-11-18-14-6-5-13(8-15(14)19-11)20(2)16(10-21)12-4-3-7-17-9-12;1-8-7-5-3-2-4-6-7;7-3-4-1-5(8)2-6-4/h3-10,16H,1-2H3,(H,18,19);7-8H,2-6H2,1H3;3-6,8H,1-2H2
InChIKeyYRZOHFSIKAIFNK-UHFFFAOYSA-N
MW508.67 g/mol
LogP3.09
Rot. Bonds6

About 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde

4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde (PubChem CID 156892875) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde.

Molecular Properties

Compound Name4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde
PubChem CID156892875
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde
SMILESCNC1CCCCC1.Cc1nc2ccc(N(C)C(C=O)c3cccnc3)cc2[nH]1.O=CC1CC(O)CN1
InChIInChI=1S/C16H16N4O.C7H15N.C5H9NO2/c1-11-18-14-6-5-13(8-15(14)19-11)20(2)16(10-21)12-4-3-7-17-9-12;1-8-7-5-3-2-4-6-7;7-3-4-1-5(8)2-6-4/h3-10,16H,1-2H3,(H,18,19);7-8H,2-6H2,1H3;3-6,8H,1-2H2
InChIKeyYRZOHFSIKAIFNK-UHFFFAOYSA-N
XLogP3.09
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[methyl-(3-methyl-1H-indol-6-yl)amino]-2-pyridin-3-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156893615
2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156892886
tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine
CID 156894678
N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)pyrrolidine-3-carboxamide
CID 115159459
N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892625
[1-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-pyridin-3-ylmethanol
CID 171913113
acetylene;cyclohexanol;2-methyl-3H-imidazo[4,5-c][1,5]naphthyridine
CID 144507488
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 166040188
N,N'-dimethyl-N'-(2-methyl-3H-benzimidazol-5-yl)ethane-1,2-diamine
CID 82493713
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893623
N-(1-pyridin-3-ylethyl)cyclododecanamine
CID 43079395

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde?
The IUPAC name of 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde (CID 156892875) is 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde.
What is the SMILES notation for 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde?
The canonical SMILES for 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde is CNC1CCCCC1.Cc1nc2ccc(N(C)C(C=O)c3cccnc3)cc2[nH]1.O=CC1CC(O)CN1.
What is the InChIKey of 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde?
The InChIKey is YRZOHFSIKAIFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C7H15N.C5H9NO2/c1-11-18-14-6-5-13(8-15(14)19-11)20(2)16(10-21)12-4-3-7-17-9-12;1-8-7-5-3-2-4-6-7;7-3-4-1-5(8)2-6-4/h3-10,16H,1-2H3,(H,18,19);7-8H,2-6H2,1H3;3-6,8H,1-2H2.
What are the key properties of 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde?
4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde has a molecular weight of 508.67 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypyrrolidine-2-carbaldehyde;N-methylcyclohexanamine;2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-pyridin-3-ylacetaldehyde is sourced from PubChem (CID 156892875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).