4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one

C31H35N5O5 — CID 146389315

About 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one

4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 146389315) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
• PubChem CID: 146389315
• Molecular Formula: C31H35N5O5
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.26
• IUPAC Name: 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3COC(=O)N3C)nc3c2CCC(c2cc(O)cc4ccccc24)C3)C(C)C1
• InChI: InChI=1S/C31H35N5O5/c1-4-28(38)35-11-12-36(19(2)16-35)29-25-10-9-21(26-15-23(37)13-20-7-5-6-8-24(20)26)14-27(25)32-30(33-29)40-17-22-18-41-31(39)34(22)3/h4-8,13,15,19,21-22,37H,1,9-12,14,16-18H2,2-3H3
• InChIKey: TWHQPYCFIQEOCM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one?

The IUPAC name of 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one (CID 146389315) is 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one is C=CC(=O)N1CCN(c2nc(OCC3COC(=O)N3C)nc3c2CCC(c2cc(O)cc4ccccc24)C3)C(C)C1.

What is the InChIKey of 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one?

The InChIKey is TWHQPYCFIQEOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-4-28(38)35-11-12-36(19(2)16-35)29-25-10-9-21(26-15-23(37)13-20-7-5-6-8-24(20)26)14-27(25)32-30(33-29)40-17-22-18-41-31(39)34(22)3/h4-8,13,15,19,21-22,37H,1,9-12,14,16-18H2,2-3H3.

What are the key properties of 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one?

4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 557.65 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(3-hydroxynaphthalen-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 146389315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).