6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol

C29H36N6O2 — CID 24801204

IUPAC6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCc1cccc(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C29H36N6O2/c1-21-5-3-6-24(17-21)31-19-23-8-9-25-27(18-23)35(20-26-28(36)10-7-22(2)32-26)29(33-25)30-11-4-12-34-13-15-37-16-14-34/h3,5-10,17-18,31,36H,4,11-16,19-20H2,1-2H3,(H,30,33)
InChIKeyJWXKMENOINHWIM-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.55
Rot. Bonds10

About 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol

6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol (PubChem CID 24801204) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol.

Molecular Properties

Compound Name6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
PubChem CID24801204
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCc1cccc(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C29H36N6O2/c1-21-5-3-6-24(17-21)31-19-23-8-9-25-27(18-23)35(20-26-28(36)10-7-22(2)32-26)29(33-25)30-11-4-12-34-13-15-37-16-14-34/h3,5-10,17-18,31,36H,4,11-16,19-20H2,1-2H3,(H,30,33)
InChIKeyJWXKMENOINHWIM-UHFFFAOYSA-N
XLogP4.55
TPSA87.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The IUPAC name of 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol (CID 24801204) is 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol.
What is the SMILES notation for 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The canonical SMILES for 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol is Cc1cccc(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The InChIKey is JWXKMENOINHWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-21-5-3-6-24(17-21)31-19-23-8-9-25-27(18-23)35(20-26-28(36)10-7-22(2)32-26)29(33-25)30-11-4-12-34-13-15-37-16-14-34/h3,5-10,17-18,31,36H,4,11-16,19-20H2,1-2H3,(H,30,33).
What are the key properties of 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol has a molecular weight of 500.65 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[6-[(3-methylanilino)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol is sourced from PubChem (CID 24801204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).