6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione

C30H39N5O3 — CID 90966259

IUPAC6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(C(C)C)n1
InChIInChI=1S/C30H39N5O3/c1-6-23-14-21(15-25(32-23)18(2)3)11-12-30(22-9-7-8-10-22)17-26(36)24(28(37)38-30)16-27-33-29-31-19(4)13-20(5)35(29)34-27/h13-15,18,22,24H,6-12,16-17H2,1-5H3
InChIKeyQCDOPPDFPYYCLL-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.06
Rot. Bonds8

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione (PubChem CID 90966259) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione
PubChem CID90966259
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(C(C)C)n1
InChIInChI=1S/C30H39N5O3/c1-6-23-14-21(15-25(32-23)18(2)3)11-12-30(22-9-7-8-10-22)17-26(36)24(28(37)38-30)16-27-33-29-31-19(4)13-20(5)35(29)34-27/h13-15,18,22,24H,6-12,16-17H2,1-5H3
InChIKeyQCDOPPDFPYYCLL-UHFFFAOYSA-N
XLogP5.06
TPSA99.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.06
H-Bond Donors ≤ 50
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 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione (CID 90966259) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(C(C)C)n1.
What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione?
The InChIKey is QCDOPPDFPYYCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-6-23-14-21(15-25(32-23)18(2)3)11-12-30(22-9-7-8-10-22)17-26(36)24(28(37)38-30)16-27-33-29-31-19(4)13-20(5)35(29)34-27/h13-15,18,22,24H,6-12,16-17H2,1-5H3.
What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione has a molecular weight of 517.67 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90966259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).