4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride

C34H41Cl2N5O4 — CID 135389430

About 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride

4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride (PubChem CID 135389430) has the molecular formula C34H41Cl2N5O4 and a molecular weight of 654.64 g/mol. Its IUPAC name is 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
• PubChem CID: 135389430
• Molecular Formula: C34H41Cl2N5O4
• Molecular Weight: 654.64 g/mol
• Exact Mass: 653.25
• IUPAC Name: 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
• SMILES: Cl.Nc1nc2c(c(N3CCN(CCOC45CCC(C(=O)O)(CC4)CC5)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2
• InChI: InChI=1S/C34H40ClN5O4.ClH/c35-25-4-1-23(2-5-25)22-43-26-6-8-27-24(21-26)3-7-28-29(27)37-32(36)38-30(28)40-17-15-39(16-18-40)19-20-44-34-12-9-33(10-13-34,11-14-34)31(41)42;/h1-2,4-6,8,21H,3,7,9-20,22H2,(H,41,42)(H2,36,37,38);1H
• InChIKey: XYLPTXGQYIKXNN-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?

The IUPAC name of 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride (CID 135389430) is 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride is Cl.Nc1nc2c(c(N3CCN(CCOC45CCC(C(=O)O)(CC4)CC5)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2.

What is the InChIKey of 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?

The InChIKey is XYLPTXGQYIKXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O4.ClH/c35-25-4-1-23(2-5-25)22-43-26-6-8-27-24(21-26)3-7-28-29(27)37-32(36)38-30(28)40-17-15-39(16-18-40)19-20-44-34-12-9-33(10-13-34,11-14-34)31(41)42;/h1-2,4-6,8,21H,3,7,9-20,22H2,(H,41,42)(H2,36,37,38);1H.

What are the key properties of 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride?

4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride has a molecular weight of 654.64 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 135389430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).