2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide

C24H31N5O4 — CID 135827322

IUPAC2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1OC
InChIInChI=1S/C24H31N5O4/c1-6-28(7-2)20(31)13-33-18-9-8-15(10-19(18)32-5)22-21-16(11-24(3,4)12-17(21)30)27-23-25-14-26-29(22)23/h8-10,14,22H,6-7,11-13H2,1-5H3,(H,25,26,27)
InChIKeyPOJUNVAPMDLRPY-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.19
Rot. Bonds7

About 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide

2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide (PubChem CID 135827322) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
PubChem CID135827322
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1OC
InChIInChI=1S/C24H31N5O4/c1-6-28(7-2)20(31)13-33-18-9-8-15(10-19(18)32-5)22-21-16(11-24(3,4)12-17(21)30)27-23-25-14-26-29(22)23/h8-10,14,22H,6-7,11-13H2,1-5H3,(H,25,26,27)
InChIKeyPOJUNVAPMDLRPY-UHFFFAOYSA-N
XLogP3.19
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide with MolForge

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Related Compounds

2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]acetamide
CID 135851136
2-[4-[(9S)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]phenoxy]-N,N-diethylacetamide
CID 135611358
(9S)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1178841
2-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 135663966
2-[2-methoxy-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetamide
CID 135671868
prop-2-enyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805564
propyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827315
butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805836
(9R)-9-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693599
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
2-(3,4-dimethoxyphenyl)-9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135814736

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide (CID 135827322) is 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1OC.
What is the InChIKey of 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide?
The InChIKey is POJUNVAPMDLRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-6-28(7-2)20(31)13-33-18-9-8-15(10-19(18)32-5)22-21-16(11-24(3,4)12-17(21)30)27-23-25-14-26-29(22)23/h8-10,14,22H,6-7,11-13H2,1-5H3,(H,25,26,27).
What are the key properties of 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide?
2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide has a molecular weight of 453.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 135827322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).