1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H27N5O2 — CID 60508165

IUPAC1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(Cc3ccc(C4CC4C)o3)C3CC3)n21
InChIInChI=1S/C24H27N5O2/c1-14-4-8-20-19(10-14)23(30)27(3)24-26-25-22(29(20)24)13-28(16-5-6-16)12-17-7-9-21(31-17)18-11-15(18)2/h4,7-10,15-16,18H,5-6,11-13H2,1-3H3
InChIKeyOOZGYXXHZNYQOS-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.77
Rot. Bonds6

About 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60508165) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60508165
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(Cc3ccc(C4CC4C)o3)C3CC3)n21
InChIInChI=1S/C24H27N5O2/c1-14-4-8-20-19(10-14)23(30)27(3)24-26-25-22(29(20)24)13-28(16-5-6-16)12-17-7-9-21(31-17)18-11-15(18)2/h4,7-10,15-16,18H,5-6,11-13H2,1-3H3
InChIKeyOOZGYXXHZNYQOS-UHFFFAOYSA-N
XLogP3.77
TPSA68.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60508165) is 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN(Cc3ccc(C4CC4C)o3)C3CC3)n21.
What is the InChIKey of 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is OOZGYXXHZNYQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-14-4-8-20-19(10-14)23(30)27(3)24-26-25-22(29(20)24)13-28(16-5-6-16)12-17-7-9-21(31-17)18-11-15(18)2/h4,7-10,15-16,18H,5-6,11-13H2,1-3H3.
What are the key properties of 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 417.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60508165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).