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

C33H36Cl3N5O4 — CID 135389520

IUPAC2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(N3CCN(CCOc4ccccc4CC(=O)O)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2
InChIInChI=1S/C33H34ClN5O4.2ClH/c34-25-8-5-22(6-9-25)21-43-26-10-12-27-23(19-26)7-11-28-31(27)36-33(35)37-32(28)39-15-13-38(14-16-39)17-18-42-29-4-2-1-3-24(29)20-30(40)41;;/h1-6,8-10,12,19H,7,11,13-18,20-21H2,(H,40,41)(H2,35,36,37);2*1H
InChIKeyFUXJOCKXWFOCHT-UHFFFAOYSA-N
MW673.04 g/mol
LogP5.73
Rot. Bonds10

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

2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride (PubChem CID 135389520) has the molecular formula C33H36Cl3N5O4 and a molecular weight of 673.04 g/mol. Its IUPAC name is 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride
PubChem CID135389520
Molecular FormulaC33H36Cl3N5O4
Molecular Weight673.04 g/mol
Exact Mass671.18
IUPAC Name2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(N3CCN(CCOc4ccccc4CC(=O)O)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2
InChIInChI=1S/C33H34ClN5O4.2ClH/c34-25-8-5-22(6-9-25)21-43-26-10-12-27-23(19-26)7-11-28-31(27)36-33(35)37-32(28)39-15-13-38(14-16-39)17-18-42-29-4-2-1-3-24(29)20-30(40)41;;/h1-6,8-10,12,19H,7,11,13-18,20-21H2,(H,40,41)(H2,35,36,37);2*1H
InChIKeyFUXJOCKXWFOCHT-UHFFFAOYSA-N
XLogP5.73
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.04
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride?
The IUPAC name of 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride (CID 135389520) is 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride is Cl.Cl.Nc1nc2c(c(N3CCN(CCOc4ccccc4CC(=O)O)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2.
What is the InChIKey of 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride?
The InChIKey is FUXJOCKXWFOCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O4.2ClH/c34-25-8-5-22(6-9-25)21-43-26-10-12-27-23(19-26)7-11-28-31(27)36-33(35)37-32(28)39-15-13-38(14-16-39)17-18-42-29-4-2-1-3-24(29)20-30(40)41;;/h1-6,8-10,12,19H,7,11,13-18,20-21H2,(H,40,41)(H2,35,36,37);2*1H.
What are the key properties of 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride?
2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride has a molecular weight of 673.04 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride is sourced from PubChem (CID 135389520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).