N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C25H27N3O7 — CID 4080092

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1=CC(c2ccc3c(c2)OCO3)CC(OCCOCCO)O1
InChIInChI=1S/C25H27N3O7/c29-7-8-31-9-10-32-24-13-17(16-5-6-20-21(11-16)34-15-33-20)12-22(35-24)25(30)26-14-23-27-18-3-1-2-4-19(18)28-23/h1-6,11-12,17,24,29H,7-10,13-15H2,(H,26,30)(H,27,28)
InChIKeyUVNGETNNQYPKGU-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.35
Rot. Bonds10

About N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 4080092) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID4080092
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1=CC(c2ccc3c(c2)OCO3)CC(OCCOCCO)O1
InChIInChI=1S/C25H27N3O7/c29-7-8-31-9-10-32-24-13-17(16-5-6-20-21(11-16)34-15-33-20)12-22(35-24)25(30)26-14-23-27-18-3-1-2-4-19(18)28-23/h1-6,11-12,17,24,29H,7-10,13-15H2,(H,26,30)(H,27,28)
InChIKeyUVNGETNNQYPKGU-UHFFFAOYSA-N
XLogP2.35
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 4080092) is N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1nc2ccccc2[nH]1)C1=CC(c2ccc3c(c2)OCO3)CC(OCCOCCO)O1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UVNGETNNQYPKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c29-7-8-31-9-10-32-24-13-17(16-5-6-20-21(11-16)34-15-33-20)12-22(35-24)25(30)26-14-23-27-18-3-1-2-4-19(18)28-23/h1-6,11-12,17,24,29H,7-10,13-15H2,(H,26,30)(H,27,28).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 4080092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).