methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate

C33H34ClN5O4 — CID 135389237

About methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate

methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate (PubChem CID 135389237) has the molecular formula C33H34ClN5O4 and a molecular weight of 600.12 g/mol. Its IUPAC name is methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate
• PubChem CID: 135389237
• Molecular Formula: C33H34ClN5O4
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.23
• IUPAC Name: methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate
• SMILES: COC(=O)c1ccc(OCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)cc1
• InChI: InChI=1S/C33H34ClN5O4/c1-41-32(40)23-4-9-26(10-5-23)42-19-18-38-14-16-39(17-15-38)31-29-12-6-24-20-27(43-21-22-2-7-25(34)8-3-22)11-13-28(24)30(29)36-33(35)37-31/h2-5,7-11,13,20H,6,12,14-19,21H2,1H3,(H2,35,36,37)
• InChIKey: MUQOGOQHVQOEHH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate (CID 135389237) is methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate.

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

The canonical SMILES for methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate is COC(=O)c1ccc(OCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)cc1.

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

The InChIKey is MUQOGOQHVQOEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O4/c1-41-32(40)23-4-9-26(10-5-23)42-19-18-38-14-16-39(17-15-38)31-29-12-6-24-20-27(43-21-22-2-7-25(34)8-3-22)11-13-28(24)30(29)36-33(35)37-31/h2-5,7-11,13,20H,6,12,14-19,21H2,1H3,(H2,35,36,37).

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

methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate has a molecular weight of 600.12 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 135389237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).