1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde

C22H27N5O3 — CID 58815512

IUPAC1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(C=O)ccc32)n1
InChIInChI=1S/C22H27N5O3/c1-16-3-6-21(29)19(24-16)14-27-20-5-4-17(15-28)13-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26/h3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25)
InChIKeyIAUOQFPKKJTRES-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.44
Rot. Bonds8

About 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde

1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde (PubChem CID 58815512) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde
PubChem CID58815512
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(C=O)ccc32)n1
InChIInChI=1S/C22H27N5O3/c1-16-3-6-21(29)19(24-16)14-27-20-5-4-17(15-28)13-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26/h3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25)
InChIKeyIAUOQFPKKJTRES-UHFFFAOYSA-N
XLogP2.44
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde?
The IUPAC name of 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde (CID 58815512) is 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde.
What is the SMILES notation for 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde?
The canonical SMILES for 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde is Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(C=O)ccc32)n1.
What is the InChIKey of 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde?
The InChIKey is IAUOQFPKKJTRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-16-3-6-21(29)19(24-16)14-27-20-5-4-17(15-28)13-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26/h3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25).
What are the key properties of 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde?
1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde has a molecular weight of 409.49 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carbaldehyde is sourced from PubChem (CID 58815512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).