(5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

C26H28N4O3 — CID 123768422

About (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

(5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 123768422) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
• PubChem CID: 123768422
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
• SMILES: [C-]#[N+]c1ccc2ncn(C[C@@]3(C)CCC[C@@]4(CN(c5cc(OC)ccc5C)C(=O)O4)C3)c2c1
• InChI: InChI=1S/C26H28N4O3/c1-18-6-8-20(32-4)13-22(18)30-16-26(33-24(30)31)11-5-10-25(2,14-26)15-29-17-28-21-9-7-19(27-3)12-23(21)29/h6-9,12-13,17H,5,10-11,14-16H2,1-2,4H3/t25-,26-/m0/s1
• InChIKey: SNLIPTAJLWHYIO-UIOOFZCWSA-N
• XLogP: 5.88
• TPSA: 60.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?

The IUPAC name of (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (CID 123768422) is (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.

What is the SMILES notation for (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?

The canonical SMILES for (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is [C-]#[N+]c1ccc2ncn(C[C@@]3(C)CCC[C@@]4(CN(c5cc(OC)ccc5C)C(=O)O4)C3)c2c1.

What is the InChIKey of (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?

The InChIKey is SNLIPTAJLWHYIO-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-6-8-20(32-4)13-22(18)30-16-26(33-24(30)31)11-5-10-25(2,14-26)15-29-17-28-21-9-7-19(27-3)12-23(21)29/h6-9,12-13,17H,5,10-11,14-16H2,1-2,4H3/t25-,26-/m0/s1.

What are the key properties of (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?

(5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 444.54 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 123768422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).