(8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide

C29H31N3O3 — CID 101469045

About (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide

(8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide (PubChem CID 101469045) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
• PubChem CID: 101469045
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
• SMILES: Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(CC(O)c4ccccc4)n3C)c2O1
• InChI: InChI=1S/C29H31N3O3/c1-18-10-8-9-13-20(18)25-15-14-21-22(29(34)31(2)3)16-23-27(28(21)35-25)30-26(32(23)4)17-24(33)19-11-6-5-7-12-19/h5-13,16,24-25,33H,14-15,17H2,1-4H3/t24?,25-/m0/s1
• InChIKey: HVCIOFLGAULHMT-BBMPLOMVSA-N
• XLogP: 4.93
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?

The IUPAC name of (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide (CID 101469045) is (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide.

What is the SMILES notation for (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?

The canonical SMILES for (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide is Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(CC(O)c4ccccc4)n3C)c2O1.

What is the InChIKey of (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?

The InChIKey is HVCIOFLGAULHMT-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-18-10-8-9-13-20(18)25-15-14-21-22(29(34)31(2)3)16-23-27(28(21)35-25)30-26(32(23)4)17-24(33)19-11-6-5-7-12-19/h5-13,16,24-25,33H,14-15,17H2,1-4H3/t24?,25-/m0/s1.

What are the key properties of (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?

(8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-2-(2-hydroxy-2-phenylethyl)-N,N,3-trimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 101469045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).