7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid

C30H34ClN5O4 — CID 160685607

About 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid

7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid (PubChem CID 160685607) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid
• PubChem CID: 160685607
• Molecular Formula: C30H34ClN5O4
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.23
• IUPAC Name: 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid
• SMILES: Nc1nc2c(c(N3CCN(CC(=O)CCCCC(=O)O)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2
• InChI: InChI=1S/C30H34ClN5O4/c31-22-8-5-20(6-9-22)19-40-24-10-12-25-21(17-24)7-11-26-28(25)33-30(32)34-29(26)36-15-13-35(14-16-36)18-23(37)3-1-2-4-27(38)39/h5-6,8-10,12,17H,1-4,7,11,13-16,18-19H2,(H,38,39)(H2,32,33,34)
• InChIKey: ROSKGGDQBJBLOV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid?

The IUPAC name of 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid (CID 160685607) is 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid.

What is the SMILES notation for 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid?

The canonical SMILES for 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid is Nc1nc2c(c(N3CCN(CC(=O)CCCCC(=O)O)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2.

What is the InChIKey of 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid?

The InChIKey is ROSKGGDQBJBLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c31-22-8-5-20(6-9-22)19-40-24-10-12-25-21(17-24)7-11-26-28(25)33-30(32)34-29(26)36-15-13-35(14-16-36)18-23(37)3-1-2-4-27(38)39/h5-6,8-10,12,17H,1-4,7,11,13-16,18-19H2,(H,38,39)(H2,32,33,34).

What are the key properties of 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid?

7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid has a molecular weight of 564.09 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid is sourced from PubChem (CID 160685607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).