4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid

C29H29Cl3N4O3 — CID 142156010

About 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid

4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid (PubChem CID 142156010) has the molecular formula C29H29Cl3N4O3 and a molecular weight of 587.94 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid
• PubChem CID: 142156010
• Molecular Formula: C29H29Cl3N4O3
• Molecular Weight: 587.94 g/mol
• Exact Mass: 586.13
• IUPAC Name: 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid
• SMILES: C=CCN1CCN(CC2C=C(c3ccccc3Cl)C3=C(C2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1C(=O)O
• InChI: InChI=1S/C29H29Cl3N4O3/c1-2-10-35-12-11-34(17-26(35)28(37)38)16-18-13-20(19-6-3-4-7-22(19)30)21-15-33-29(39)36(25(21)14-18)27-23(31)8-5-9-24(27)32/h2-9,13,18,26H,1,10-12,14-17H2,(H,33,39)(H,37,38)
• InChIKey: VOWBNXUZYZHDLM-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.94
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid?

The IUPAC name of 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid (CID 142156010) is 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid.

What is the SMILES notation for 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid?

The canonical SMILES for 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid is C=CCN1CCN(CC2C=C(c3ccccc3Cl)C3=C(C2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1C(=O)O.

What is the InChIKey of 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid?

The InChIKey is VOWBNXUZYZHDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl3N4O3/c1-2-10-35-12-11-34(17-26(35)28(37)38)16-18-13-20(19-6-3-4-7-22(19)30)21-15-33-29(39)36(25(21)14-18)27-23(31)8-5-9-24(27)32/h2-9,13,18,26H,1,10-12,14-17H2,(H,33,39)(H,37,38).

What are the key properties of 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid?

4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid has a molecular weight of 587.94 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4,7,8-tetrahydroquinazolin-7-yl]methyl]-1-prop-2-enylpiperazine-2-carboxylic acid is sourced from PubChem (CID 142156010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).