4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione

C32H37FN4O3 — CID 44515812

About 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione

4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 44515812) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
• PubChem CID: 44515812
• Molecular Formula: C32H37FN4O3
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.28
• IUPAC Name: 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
• SMILES: COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5F)c5n(c4=O)CCCC5)CC3)c2c1
• InChI: InChI=1S/C32H37FN4O3/c1-40-23-11-12-28-25(20-23)26(21-34-28)22-13-18-35(19-14-22)15-6-7-17-37-31(38)30(24-8-2-3-9-27(24)33)29-10-4-5-16-36(29)32(37)39/h2-3,8-9,11-12,20-22,34H,4-7,10,13-19H2,1H3
• InChIKey: UYDULJVRODAVOJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?

The IUPAC name of 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (CID 44515812) is 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione.

What is the SMILES notation for 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?

The canonical SMILES for 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5F)c5n(c4=O)CCCC5)CC3)c2c1.

What is the InChIKey of 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?

The InChIKey is UYDULJVRODAVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-40-23-11-12-28-25(20-23)26(21-34-28)22-13-18-35(19-14-22)15-6-7-17-37-31(38)30(24-8-2-3-9-27(24)33)29-10-4-5-16-36(29)32(37)39/h2-3,8-9,11-12,20-22,34H,4-7,10,13-19H2,1H3.

What are the key properties of 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione?

4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 544.67 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 44515812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).