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

C31H34F2N4O2 — CID 155561995

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

2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 155561995) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
• PubChem CID: 155561995
• Molecular Formula: C31H34F2N4O2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
• SMILES: O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
• InChI: InChI=1S/C31H34F2N4O2/c32-23-10-8-21(9-11-23)29-28-7-1-2-16-36(28)31(39)37(30(29)38)17-4-3-14-35-15-5-6-22(20-35)26-19-34-27-13-12-24(33)18-25(26)27/h8-13,18-19,22,34H,1-7,14-17,20H2
• InChIKey: SIBAMPHTYYJSCQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 63.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (CID 155561995) is 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione.

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

The canonical SMILES for 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2.

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

The InChIKey is SIBAMPHTYYJSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c32-23-10-8-21(9-11-23)29-28-7-1-2-16-36(28)31(39)37(30(29)38)17-4-3-14-35-15-5-6-22(20-35)26-19-34-27-13-12-24(33)18-25(26)27/h8-13,18-19,22,34H,1-7,14-17,20H2.

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

2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 532.64 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 155561995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).