5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one

C28H29Cl3N6O — CID 59067148

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one (PubChem CID 59067148) has the molecular formula C28H29Cl3N6O and a molecular weight of 571.94 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
• PubChem CID: 59067148
• Molecular Formula: C28H29Cl3N6O
• Molecular Weight: 571.94 g/mol
• Exact Mass: 570.15
• IUPAC Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
• SMILES: NN/C=C\NC1CCN(Cc2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
• InChI: InChI=1S/C28H29Cl3N6O/c29-23-5-2-1-4-20(23)21-14-18(17-36-12-8-19(9-13-36)33-10-11-35-32)15-26-22(21)16-34-28(38)37(26)27-24(30)6-3-7-25(27)31/h1-7,10-11,14-15,19,33,35H,8-9,12-13,16-17,32H2,(H,34,38)/b11-10-
• InChIKey: JWZJCHDSHCOQOK-KHPPLWFESA-N
• XLogP: 6.16
• TPSA: 85.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.94
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one (CID 59067148) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one is NN/C=C\NC1CCN(Cc2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1.

What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

The InChIKey is JWZJCHDSHCOQOK-KHPPLWFESA-N. The full InChI is InChI=1S/C28H29Cl3N6O/c29-23-5-2-1-4-20(23)21-14-18(17-36-12-8-19(9-13-36)33-10-11-35-32)15-26-22(21)16-34-28(38)37(26)27-24(30)6-3-7-25(27)31/h1-7,10-11,14-15,19,33,35H,8-9,12-13,16-17,32H2,(H,34,38)/b11-10-.

What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 571.94 g/mol, XLogP of 6.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 59067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).