4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide

C34H45N7O3 — CID 24801203

IUPAC4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide
SMILESCc1cc(C)cc(N(CCCC(N)=O)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C34H45N7O3/c1-24-18-25(2)20-28(19-24)40(13-4-6-33(35)43)22-27-8-9-29-31(21-27)41(23-30-32(42)10-7-26(3)37-30)34(38-29)36-11-5-12-39-14-16-44-17-15-39/h7-10,18-21,42H,4-6,11-17,22-23H2,1-3H3,(H2,35,43)(H,36,38)
InChIKeySPBIPXFNYLFXQN-UHFFFAOYSA-N
MW599.78 g/mol
LogP4.52
Rot. Bonds14

About 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide

4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide (PubChem CID 24801203) has the molecular formula C34H45N7O3 and a molecular weight of 599.78 g/mol. Its IUPAC name is 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide.

Molecular Properties

Compound Name4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide
PubChem CID24801203
Molecular FormulaC34H45N7O3
Molecular Weight599.78 g/mol
Exact Mass599.36
IUPAC Name4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide
SMILESCc1cc(C)cc(N(CCCC(N)=O)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C34H45N7O3/c1-24-18-25(2)20-28(19-24)40(13-4-6-33(35)43)22-27-8-9-29-31(21-27)41(23-30-32(42)10-7-26(3)37-30)34(38-29)36-11-5-12-39-14-16-44-17-15-39/h7-10,18-21,42H,4-6,11-17,22-23H2,1-3H3,(H2,35,43)(H,36,38)
InChIKeySPBIPXFNYLFXQN-UHFFFAOYSA-N
XLogP4.52
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide?
The IUPAC name of 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide (CID 24801203) is 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide.
What is the SMILES notation for 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide?
The canonical SMILES for 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide is Cc1cc(C)cc(N(CCCC(N)=O)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide?
The InChIKey is SPBIPXFNYLFXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O3/c1-24-18-25(2)20-28(19-24)40(13-4-6-33(35)43)22-27-8-9-29-31(21-27)41(23-30-32(42)10-7-26(3)37-30)34(38-29)36-11-5-12-39-14-16-44-17-15-39/h7-10,18-21,42H,4-6,11-17,22-23H2,1-3H3,(H2,35,43)(H,36,38).
What are the key properties of 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide?
4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide has a molecular weight of 599.78 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[[3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanamide is sourced from PubChem (CID 24801203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).