methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate

C25H27ClN6O3 — CID 60509469

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(Cc2nnc3n(C)c(=O)c4cc(C)ccc4n23)CC1
InChIInChI=1S/C25H27ClN6O3/c1-16-4-9-20-19(14-16)23(33)29(2)25-28-27-21(32(20)25)15-30-10-12-31(13-11-30)22(24(34)35-3)17-5-7-18(26)8-6-17/h4-9,14,22H,10-13,15H2,1-3H3
InChIKeyYMPYWNUJOLUJSK-UHFFFAOYSA-N
MW494.98 g/mol
LogP2.57
Rot. Bonds5

About methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate (PubChem CID 60509469) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate
PubChem CID60509469
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(Cc2nnc3n(C)c(=O)c4cc(C)ccc4n23)CC1
InChIInChI=1S/C25H27ClN6O3/c1-16-4-9-20-19(14-16)23(33)29(2)25-28-27-21(32(20)25)15-30-10-12-31(13-11-30)22(24(34)35-3)17-5-7-18(26)8-6-17/h4-9,14,22H,10-13,15H2,1-3H3
InChIKeyYMPYWNUJOLUJSK-UHFFFAOYSA-N
XLogP2.57
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate (CID 60509469) is methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(Cc2nnc3n(C)c(=O)c4cc(C)ccc4n23)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate?
The InChIKey is YMPYWNUJOLUJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-16-4-9-20-19(14-16)23(33)29(2)25-28-27-21(32(20)25)15-30-10-12-31(13-11-30)22(24(34)35-3)17-5-7-18(26)8-6-17/h4-9,14,22H,10-13,15H2,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate has a molecular weight of 494.98 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 60509469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).