1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide

C19H24N2O4S — CID 108977221

About 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide

1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide (PubChem CID 108977221) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
• PubChem CID: 108977221
• Molecular Formula: C19H24N2O4S
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.15
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
• SMILES: CN(C(=O)C1(C(=O)N2CCc3ccccc3C2)CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H24N2O4S/c1-20(16-7-11-26(24,25)13-16)17(22)19(8-9-19)18(23)21-10-6-14-4-2-3-5-15(14)12-21/h2-5,16H,6-13H2,1H3
• InChIKey: DOXAYSJAKWKNSL-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide (CID 108977221) is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide is CN(C(=O)C1(C(=O)N2CCc3ccccc3C2)CC1)C1CCS(=O)(=O)C1.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide?

The InChIKey is DOXAYSJAKWKNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-20(16-7-11-26(24,25)13-16)17(22)19(8-9-19)18(23)21-10-6-14-4-2-3-5-15(14)12-21/h2-5,16H,6-13H2,1H3.

What are the key properties of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide?

1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 108977221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).