(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate

C25H29N5O4 — CID 55731858

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1nnc4n(C)c(=O)c5cc(C)ccc5n14)(C3)C2
InChIInChI=1S/C25H29N5O4/c1-14-4-5-19-18(6-14)21(32)29(3)23-28-27-20(30(19)23)12-34-22(33)24-8-16-7-17(9-24)11-25(10-16,13-24)26-15(2)31/h4-6,16-17H,7-13H2,1-3H3,(H,26,31)
InChIKeyOMKCRENSMCMEGA-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.41
Rot. Bonds4

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

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate (PubChem CID 55731858) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate
PubChem CID55731858
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1nnc4n(C)c(=O)c5cc(C)ccc5n14)(C3)C2
InChIInChI=1S/C25H29N5O4/c1-14-4-5-19-18(6-14)21(32)29(3)23-28-27-20(30(19)23)12-34-22(33)24-8-16-7-17(9-24)11-25(10-16,13-24)26-15(2)31/h4-6,16-17H,7-13H2,1-3H3,(H,26,31)
InChIKeyOMKCRENSMCMEGA-UHFFFAOYSA-N
XLogP2.41
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate (CID 55731858) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OCc1nnc4n(C)c(=O)c5cc(C)ccc5n14)(C3)C2.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate?
The InChIKey is OMKCRENSMCMEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-14-4-5-19-18(6-14)21(32)29(3)23-28-27-20(30(19)23)12-34-22(33)24-8-16-7-17(9-24)11-25(10-16,13-24)26-15(2)31/h4-6,16-17H,7-13H2,1-3H3,(H,26,31).
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 55731858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).