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

C30H36Cl3N5O4 — CID 160685606

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

7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid;dihydrochloride (PubChem CID 160685606) has the molecular formula C30H36Cl3N5O4 and a molecular weight of 637.01 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;dihydrochloride.

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;dihydrochloride
• PubChem CID: 160685606
• Molecular Formula: C30H36Cl3N5O4
• Molecular Weight: 637.01 g/mol
• Exact Mass: 635.18
• IUPAC Name: 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid;dihydrochloride
• SMILES: Cl.Cl.Nc1nc2c(c(N3CCN(CC(=O)CCCCC(=O)O)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2
• InChI: InChI=1S/C30H34ClN5O4.2ClH/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);2*1H
• InChIKey: SZRLRKGCOSRWBM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.01
LogP ≤ 5	5.24
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;dihydrochloride?

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;dihydrochloride (CID 160685606) is 7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid;dihydrochloride.

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;dihydrochloride?

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;dihydrochloride is Cl.Cl.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;dihydrochloride?

The InChIKey is SZRLRKGCOSRWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4.2ClH/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);2*1H.

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;dihydrochloride?

7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid;dihydrochloride has a molecular weight of 637.01 g/mol, XLogP of 5.24, 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;dihydrochloride is sourced from PubChem (CID 160685606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).