N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide

C31H39N5O4 — CID 91247442

IUPACN-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CNC(C)=O
InChIInChI=1S/C31H39N5O4/c1-5-23-15-22(10-11-24(23)18-32-21(4)37)12-13-31(25-8-6-7-9-25)17-27(38)26(29(39)40-31)16-28-34-30-33-19(2)14-20(3)36(30)35-28/h10-11,14-15,25-26H,5-9,12-13,16-18H2,1-4H3,(H,32,37)
InChIKeyROSUQOSYENOHPJ-UHFFFAOYSA-N
MW545.68 g/mol
LogP4.18
Rot. Bonds9

About N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide

N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide (PubChem CID 91247442) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide
PubChem CID91247442
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC NameN-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CNC(C)=O
InChIInChI=1S/C31H39N5O4/c1-5-23-15-22(10-11-24(23)18-32-21(4)37)12-13-31(25-8-6-7-9-25)17-27(38)26(29(39)40-31)16-28-34-30-33-19(2)14-20(3)36(30)35-28/h10-11,14-15,25-26H,5-9,12-13,16-18H2,1-4H3,(H,32,37)
InChIKeyROSUQOSYENOHPJ-UHFFFAOYSA-N
XLogP4.18
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide (CID 91247442) is N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CNC(C)=O.
What is the InChIKey of N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide?
The InChIKey is ROSUQOSYENOHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-5-23-15-22(10-11-24(23)18-32-21(4)37)12-13-31(25-8-6-7-9-25)17-27(38)26(29(39)40-31)16-28-34-30-33-19(2)14-20(3)36(30)35-28/h10-11,14-15,25-26H,5-9,12-13,16-18H2,1-4H3,(H,32,37).
What are the key properties of N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide?
N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide has a molecular weight of 545.68 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-ethylphenyl]methyl]acetamide is sourced from PubChem (CID 91247442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).