4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile

C29H30IN5O2 — CID 178075929

About 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile

4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile (PubChem CID 178075929) has the molecular formula C29H30IN5O2 and a molecular weight of 607.50 g/mol. Its IUPAC name is 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile
• PubChem CID: 178075929
• Molecular Formula: C29H30IN5O2
• Molecular Weight: 607.50 g/mol
• Exact Mass: 607.14
• IUPAC Name: 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile
• SMILES: COCc1nc(-c2cc(C(=O)N3CC4(C3)CN(c3ccc(C#N)cc3)C4)c(C)cc2C2CCC2)c(I)[nH]1
• InChI: InChI=1S/C29H30IN5O2/c1-18-10-23(20-4-3-5-20)24(26-27(30)33-25(32-26)13-37-2)11-22(18)28(36)35-16-29(17-35)14-34(15-29)21-8-6-19(12-31)7-9-21/h6-11,20H,3-5,13-17H2,1-2H3,(H,32,33)
• InChIKey: TVMNRXGEIGZNLF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 85.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile?

The IUPAC name of 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile (CID 178075929) is 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile.

What is the SMILES notation for 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile?

The canonical SMILES for 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile is COCc1nc(-c2cc(C(=O)N3CC4(C3)CN(c3ccc(C#N)cc3)C4)c(C)cc2C2CCC2)c(I)[nH]1.

What is the InChIKey of 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile?

The InChIKey is TVMNRXGEIGZNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30IN5O2/c1-18-10-23(20-4-3-5-20)24(26-27(30)33-25(32-26)13-37-2)11-22(18)28(36)35-16-29(17-35)14-34(15-29)21-8-6-19(12-31)7-9-21/h6-11,20H,3-5,13-17H2,1-2H3,(H,32,33).

What are the key properties of 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile?

4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile has a molecular weight of 607.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile is sourced from PubChem (CID 178075929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).