2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C24H22N6O5 — CID 135994683

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135994683) has the molecular formula C24H22N6O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 135994683
• Molecular Formula: C24H22N6O5
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H22N6O5/c1-13-6-7-16(10-18(13)30(34)35)25-22(32)17-11-19(31)26-21-20(17)23(33)28-24(27-21)29-9-8-14-4-2-3-5-15(14)12-29/h2-7,10,17H,8-9,11-12H2,1H3,(H,25,32)(H2,26,27,28,31,33)
• InChIKey: GMCDXXMASKWECV-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 150.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135994683) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1[N+](=O)[O-].

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is GMCDXXMASKWECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O5/c1-13-6-7-16(10-18(13)30(34)35)25-22(32)17-11-19(31)26-21-20(17)23(33)28-24(27-21)29-9-8-14-4-2-3-5-15(14)12-29/h2-7,10,17H,8-9,11-12H2,1H3,(H,25,32)(H2,26,27,28,31,33).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 474.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135994683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).