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

C21H23N7O6 — CID 135960345

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

(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135960345) has the molecular formula C21H23N7O6 and a molecular weight of 469.46 g/mol. Its IUPAC name is (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 135960345
• Molecular Formula: C21H23N7O6
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.17
• IUPAC Name: (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21
• InChI: InChI=1S/C21H23N7O6/c1-10-2-3-12(28(33)34)8-14(10)23-19(31)13-9-15(29)24-18-16(13)20(32)26-21(25-18)27-6-4-11(5-7-27)17(22)30/h2-3,8,11,13H,4-7,9H2,1H3,(H2,22,30)(H,23,31)(H2,24,25,26,29,32)/t13-/m0/s1
• InChIKey: ZKHFQGYRPIUEEX-ZDUSSCGKSA-N
• XLogP: 0.75
• TPSA: 193.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135960345) is (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

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

The canonical SMILES for (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21.

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

The InChIKey is ZKHFQGYRPIUEEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N7O6/c1-10-2-3-12(28(33)34)8-14(10)23-19(31)13-9-15(29)24-18-16(13)20(32)26-21(25-18)27-6-4-11(5-7-27)17(22)30/h2-3,8,11,13H,4-7,9H2,1H3,(H2,22,30)(H,23,31)(H2,24,25,26,29,32)/t13-/m0/s1.

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

(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135960345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).