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

C29H27N3O6 — CID 3542192

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

N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3542192) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 3542192
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: O=C(NCc1nc2ccccc2[nH]1)C1=CC(c2ccc3c(c2)OCO3)CC(OCc2ccc(CO)cc2)O1
• InChI: InChI=1S/C29H27N3O6/c33-15-18-5-7-19(8-6-18)16-35-28-13-21(20-9-10-24-25(11-20)37-17-36-24)12-26(38-28)29(34)30-14-27-31-22-3-1-2-4-23(22)32-27/h1-12,21,28,33H,13-17H2,(H,30,34)(H,31,32)
• InChIKey: LRICZWXELWCMFO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 3542192) is N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-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-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1nc2ccccc2[nH]1)C1=CC(c2ccc3c(c2)OCO3)CC(OCc2ccc(CO)cc2)O1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is LRICZWXELWCMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c33-15-18-5-7-19(8-6-18)16-35-28-13-21(20-9-10-24-25(11-20)37-17-36-24)12-26(38-28)29(34)30-14-27-31-22-3-1-2-4-23(22)32-27/h1-12,21,28,33H,13-17H2,(H,30,34)(H,31,32).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3542192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).