8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride

C31H42Cl3N5O5S — CID 159297375

IUPAC8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride
SMILESCS(=O)(=O)CCCOCCOCCN1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccc(Cl)cc4)ccc2-3)CC1.Cl.Cl
InChIInChI=1S/C31H40ClN5O5S.2ClH/c1-43(38,39)20-2-16-40-18-19-41-17-15-36-11-13-37(14-12-36)30-28-9-5-24-21-26(42-22-23-3-6-25(32)7-4-23)8-10-27(24)29(28)34-31(33)35-30;;/h3-4,6-8,10,21H,2,5,9,11-20,22H2,1H3,(H2,33,34,35);2*1H
InChIKeyWTXFYHFEIWESTL-UHFFFAOYSA-N
MW703.13 g/mol
LogP4.49
Rot. Bonds14

About 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride

8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride (PubChem CID 159297375) has the molecular formula C31H42Cl3N5O5S and a molecular weight of 703.13 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride
PubChem CID159297375
Molecular FormulaC31H42Cl3N5O5S
Molecular Weight703.13 g/mol
Exact Mass701.20
IUPAC Name8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride
SMILESCS(=O)(=O)CCCOCCOCCN1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccc(Cl)cc4)ccc2-3)CC1.Cl.Cl
InChIInChI=1S/C31H40ClN5O5S.2ClH/c1-43(38,39)20-2-16-40-18-19-41-17-15-36-11-13-37(14-12-36)30-28-9-5-24-21-26(42-22-23-3-6-25(32)7-4-23)8-10-27(24)29(28)34-31(33)35-30;;/h3-4,6-8,10,21H,2,5,9,11-20,22H2,1H3,(H2,33,34,35);2*1H
InChIKeyWTXFYHFEIWESTL-UHFFFAOYSA-N
XLogP4.49
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.13
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride?
The IUPAC name of 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride (CID 159297375) is 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride.
What is the SMILES notation for 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride?
The canonical SMILES for 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride is CS(=O)(=O)CCCOCCOCCN1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccc(Cl)cc4)ccc2-3)CC1.Cl.Cl.
What is the InChIKey of 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride?
The InChIKey is WTXFYHFEIWESTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O5S.2ClH/c1-43(38,39)20-2-16-40-18-19-41-17-15-36-11-13-37(14-12-36)30-28-9-5-24-21-26(42-22-23-3-6-25(32)7-4-23)8-10-27(24)29(28)34-31(33)35-30;;/h3-4,6-8,10,21H,2,5,9,11-20,22H2,1H3,(H2,33,34,35);2*1H.
What are the key properties of 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride?
8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride has a molecular weight of 703.13 g/mol, XLogP of 4.49, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride is sourced from PubChem (CID 159297375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).