3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

C29H37N5O4S — CID 75189623

About 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 75189623) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
• PubChem CID: 75189623
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
• SMILES: COc1ccc(N2CCN(C(=O)CCCCCN3C(=O)C4C=C(N5CCOCC5)C=CC4=NC3=S)CC2)cc1
• InChI: InChI=1S/C29H37N5O4S/c1-37-24-9-6-22(7-10-24)31-13-15-33(16-14-31)27(35)5-3-2-4-12-34-28(36)25-21-23(32-17-19-38-20-18-32)8-11-26(25)30-29(34)39/h6-11,21,25H,2-5,12-20H2,1H3
• InChIKey: VKRZXBTYFCTFLT-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 77.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?

The IUPAC name of 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (CID 75189623) is 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.

What is the SMILES notation for 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?

The canonical SMILES for 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is COc1ccc(N2CCN(C(=O)CCCCCN3C(=O)C4C=C(N5CCOCC5)C=CC4=NC3=S)CC2)cc1.

What is the InChIKey of 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?

The InChIKey is VKRZXBTYFCTFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-37-24-9-6-22(7-10-24)31-13-15-33(16-14-31)27(35)5-3-2-4-12-34-28(36)25-21-23(32-17-19-38-20-18-32)8-11-26(25)30-29(34)39/h6-11,21,25H,2-5,12-20H2,1H3.

What are the key properties of 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?

3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 551.71 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 75189623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).