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

C22H26N6O5 — CID 136875443

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

(5S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875443) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is (5S)-2-[(3R,5S)-3,5-dimethylpiperidin-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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 136875443
• Molecular Formula: C22H26N6O5
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.20
• IUPAC Name: (5S)-2-[(3R,5S)-3,5-dimethylpiperidin-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(N3C[C@H](C)C[C@H](C)C3)[nH]c(=O)c21
• InChI: InChI=1S/C22H26N6O5/c1-11-6-12(2)10-27(9-11)22-25-19-18(21(31)26-22)15(8-17(29)24-19)20(30)23-16-7-14(28(32)33)5-4-13(16)3/h4-5,7,11-12,15H,6,8-10H2,1-3H3,(H,23,30)(H2,24,25,26,29,31)/t11-,12+,15-/m0/s1
• InChIKey: MYMNLYOUHPIQMY-ZOWXZIJZSA-N
• XLogP: 2.53
• TPSA: 150.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	2.53
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 (5S)-2-[(3R,5S)-3,5-dimethylpiperidin-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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875443) is (5S)-2-[(3R,5S)-3,5-dimethylpiperidin-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-[(3R,5S)-3,5-dimethylpiperidin-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-[(3R,5S)-3,5-dimethylpiperidin-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(N3C[C@H](C)C[C@H](C)C3)[nH]c(=O)c21.

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

The InChIKey is MYMNLYOUHPIQMY-ZOWXZIJZSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-11-6-12(2)10-27(9-11)22-25-19-18(21(31)26-22)15(8-17(29)24-19)20(30)23-16-7-14(28(32)33)5-4-13(16)3/h4-5,7,11-12,15H,6,8-10H2,1-3H3,(H,23,30)(H2,24,25,26,29,31)/t11-,12+,15-/m0/s1.

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

(5S)-2-[(3R,5S)-3,5-dimethylpiperidin-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 454.49 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(3R,5S)-3,5-dimethylpiperidin-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 136875443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).