4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one

C24H26N6O3 — CID 135922898

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one (PubChem CID 135922898) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
• PubChem CID: 135922898
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
• SMILES: O=C(C/N=C1\NC(=O)N(CCCn2ccnc2)C1c1ccco1)N1CCc2ccccc2C1
• InChI: InChI=1S/C24H26N6O3/c31-21(29-12-8-18-5-1-2-6-19(18)16-29)15-26-23-22(20-7-3-14-33-20)30(24(32)27-23)11-4-10-28-13-9-25-17-28/h1-3,5-7,9,13-14,17,22H,4,8,10-12,15-16H2,(H,26,27,32)
• InChIKey: HCMXITHBZMSEQG-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 95.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one?

The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one (CID 135922898) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one.

What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one?

The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one is O=C(C/N=C1\NC(=O)N(CCCn2ccnc2)C1c1ccco1)N1CCc2ccccc2C1.

What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one?

The InChIKey is HCMXITHBZMSEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c31-21(29-12-8-18-5-1-2-6-19(18)16-29)15-26-23-22(20-7-3-14-33-20)30(24(32)27-23)11-4-10-28-13-9-25-17-28/h1-3,5-7,9,13-14,17,22H,4,8,10-12,15-16H2,(H,26,27,32).

What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one?

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one has a molecular weight of 446.51 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one is sourced from PubChem (CID 135922898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).