(Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine

C29H29N5OS — CID 143894803

About (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine

(Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine (PubChem CID 143894803) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
• PubChem CID: 143894803
• Molecular Formula: C29H29N5OS
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.21
• IUPAC Name: (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cccc(-c3ccc(S(C)=O)cc3)n2)[nH]1)N1CCC[C@@H]1c1cccc(C)c1
• InChI: InChI=1S/C29H29N5OS/c1-20-6-3-7-22(18-20)27-10-5-17-34(27)28(30)15-16-29-31-19-26(33-29)25-9-4-8-24(32-25)21-11-13-23(14-12-21)36(2)35/h3-4,6-9,11-16,18-19,27,30H,5,10,17H2,1-2H3,(H,31,33)/b16-15-,30-28-/t27-,36?/m1/s1
• InChIKey: KBUQXXNMYRBQGI-XOIFPHFXSA-N
• XLogP: 6.01
• TPSA: 85.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?

The IUPAC name of (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine (CID 143894803) is (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine.

What is the SMILES notation for (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?

The canonical SMILES for (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine is [H]/N=C(/C=C\c1ncc(-c2cccc(-c3ccc(S(C)=O)cc3)n2)[nH]1)N1CCC[C@@H]1c1cccc(C)c1.

What is the InChIKey of (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?

The InChIKey is KBUQXXNMYRBQGI-XOIFPHFXSA-N. The full InChI is InChI=1S/C29H29N5OS/c1-20-6-3-7-22(18-20)27-10-5-17-34(27)28(30)15-16-29-31-19-26(33-29)25-9-4-8-24(32-25)21-11-13-23(14-12-21)36(2)35/h3-4,6-9,11-16,18-19,27,30H,5,10,17H2,1-2H3,(H,31,33)/b16-15-,30-28-/t27-,36?/m1/s1.

What are the key properties of (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?

(Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine has a molecular weight of 495.65 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfinylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 143894803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).