2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C25H32N6O4 — CID 155700504

About 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155700504) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 155700504
• Molecular Formula: C25H32N6O4
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.25
• IUPAC Name: 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: [H]/N=C(/C1=CC=CC(NC(=O)c2cc3c(cc2OC)CCN(C(=O)C(C)(C)O)C3)N1)N1CCC/C1=N\[H]
• InChI: InChI=1S/C25H32N6O4/c1-25(2,34)24(33)30-11-9-15-13-19(35-3)17(12-16(15)14-30)23(32)29-21-8-4-6-18(28-21)22(27)31-10-5-7-20(31)26/h4,6,8,12-13,21,26-28,34H,5,7,9-11,14H2,1-3H3,(H,29,32)/b26-20+,27-22-
• InChIKey: XYVIDZGUXBEANR-NDQPBIHBSA-N
• XLogP: 1.50
• TPSA: 141.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155700504) is 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is [H]/N=C(/C1=CC=CC(NC(=O)c2cc3c(cc2OC)CCN(C(=O)C(C)(C)O)C3)N1)N1CCC/C1=N\[H].

What is the InChIKey of 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is XYVIDZGUXBEANR-NDQPBIHBSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-25(2,34)24(33)30-11-9-15-13-19(35-3)17(12-16(15)14-30)23(32)29-21-8-4-6-18(28-21)22(27)31-10-5-7-20(31)26/h4,6,8,12-13,21,26-28,34H,5,7,9-11,14H2,1-3H3,(H,29,32)/b26-20+,27-22-.

What are the key properties of 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?

2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 1.50, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155700504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).