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

C33H40N4O4 — CID 44515811

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

2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 44515811) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
• PubChem CID: 44515811
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
• SMILES: COc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c[nH]c6ccc(OC)cc56)CC4)c2=O)CCCC3)cc1
• InChI: InChI=1S/C33H40N4O4/c1-40-25-10-8-24(9-11-25)31-30-7-3-4-17-36(30)33(39)37(32(31)38)18-6-5-16-35-19-14-23(15-20-35)28-22-34-29-13-12-26(41-2)21-27(28)29/h8-13,21-23,34H,3-7,14-20H2,1-2H3
• InChIKey: GBGCDDAAHQMKSO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione (CID 44515811) is 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione.

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

The canonical SMILES for 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is COc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c[nH]c6ccc(OC)cc56)CC4)c2=O)CCCC3)cc1.

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

The InChIKey is GBGCDDAAHQMKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-40-25-10-8-24(9-11-25)31-30-7-3-4-17-36(30)33(39)37(32(31)38)18-6-5-16-35-19-14-23(15-20-35)28-22-34-29-13-12-26(41-2)21-27(28)29/h8-13,21-23,34H,3-7,14-20H2,1-2H3.

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

2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 556.71 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 44515811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).