[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone

C27H28FN5O4 — CID 46073738

About [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone

[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 46073738) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
• PubChem CID: 46073738
• Molecular Formula: C27H28FN5O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.21
• IUPAC Name: [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
• SMILES: Cc1ccc(C(=O)N2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4F)c3C2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H28FN5O4/c1-17-9-12-31(13-10-17)27-29-22-11-14-32(26(34)19-8-7-18(2)23(15-19)33(35)36)16-20(22)25(30-27)37-24-6-4-3-5-21(24)28/h3-8,15,17H,9-14,16H2,1-2H3
• InChIKey: GHUHIZSSESDYRT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 101.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
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 [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?

The IUPAC name of [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone (CID 46073738) is [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone.

What is the SMILES notation for [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?

The canonical SMILES for [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4F)c3C2)cc1[N+](=O)[O-].

What is the InChIKey of [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?

The InChIKey is GHUHIZSSESDYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-17-9-12-31(13-10-17)27-29-22-11-14-32(26(34)19-8-7-18(2)23(15-19)33(35)36)16-20(22)25(30-27)37-24-6-4-3-5-21(24)28/h3-8,15,17H,9-14,16H2,1-2H3.

What are the key properties of [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?

[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 505.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 46073738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).