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

C56H58Cl2N8O9S — CID 158539682

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

[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl] 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetate (PubChem CID 158539682) has the molecular formula C56H58Cl2N8O9S and a molecular weight of 1090.10 g/mol. Its IUPAC name is [2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl] 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: [2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl] 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetate
• PubChem CID: 158539682
• Molecular Formula: C56H58Cl2N8O9S
• Molecular Weight: 1090.10 g/mol
• Exact Mass: 1088.34
• IUPAC Name: [2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl] 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetate
• SMILES: COC(=O)COCCOCCN1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccc(Cl)cc4)ccc2-3)CC1.Cc1ccc(S(=O)(=O)Oc2nc(N)nc3c2CCc2cc(OCc4ccc(Cl)cc4)ccc2-3)cc1
• InChI: InChI=1S/C30H36ClN5O5.C26H22ClN3O4S/c1-38-27(37)20-40-17-16-39-15-14-35-10-12-36(13-11-35)29-26-8-4-22-18-24(41-19-21-2-5-23(31)6-3-21)7-9-25(22)28(26)33-30(32)34-29;1-16-2-10-21(11-3-16)35(31,32)34-25-23-12-6-18-14-20(33-15-17-4-7-19(27)8-5-17)9-13-22(18)24(23)29-26(28)30-25/h2-3,5-7,9,18H,4,8,10-17,19-20H2,1H3,(H2,32,33,34);2-5,7-11,13-14H,6,12,15H2,1H3,(H2,28,29,30)
• InChIKey: HOJDJFPCQRBAOC-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 216.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.10
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl] 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetate (CID 158539682) is [2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl] 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetate.

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

The canonical SMILES for [2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl] 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetate is COC(=O)COCCOCCN1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccc(Cl)cc4)ccc2-3)CC1.Cc1ccc(S(=O)(=O)Oc2nc(N)nc3c2CCc2cc(OCc4ccc(Cl)cc4)ccc2-3)cc1.

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

The InChIKey is HOJDJFPCQRBAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O5.C26H22ClN3O4S/c1-38-27(37)20-40-17-16-39-15-14-35-10-12-36(13-11-35)29-26-8-4-22-18-24(41-19-21-2-5-23(31)6-3-21)7-9-25(22)28(26)33-30(32)34-29;1-16-2-10-21(11-3-16)35(31,32)34-25-23-12-6-18-14-20(33-15-17-4-7-19(27)8-5-17)9-13-22(18)24(23)29-26(28)30-25/h2-3,5-7,9,18H,4,8,10-17,19-20H2,1H3,(H2,32,33,34);2-5,7-11,13-14H,6,12,15H2,1H3,(H2,28,29,30).

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

[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl] 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetate has a molecular weight of 1090.10 g/mol, XLogP of 8.52, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl] 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]ethoxy]acetate is sourced from PubChem (CID 158539682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).