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

C27H32N4O4 — CID 11271490

IUPAC6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)ccc1O
InChIInChI=1S/C27H32N4O4/c1-3-19-12-18(8-9-22(19)32)10-11-27(20-6-4-5-7-20)14-23(33)21(25(34)35-27)13-24-29-26-28-15-17(2)16-31(26)30-24/h8-9,12,15-16,20-21,32H,3-7,10-11,13-14H2,1-2H3
InChIKeyLNKCFHTZZRPGPI-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.94
Rot. Bonds7

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

6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 11271490) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
PubChem CID11271490
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)ccc1O
InChIInChI=1S/C27H32N4O4/c1-3-19-12-18(8-9-22(19)32)10-11-27(20-6-4-5-7-20)14-23(33)21(25(34)35-27)13-24-29-26-28-15-17(2)16-31(26)30-24/h8-9,12,15-16,20-21,32H,3-7,10-11,13-14H2,1-2H3
InChIKeyLNKCFHTZZRPGPI-UHFFFAOYSA-N
XLogP3.94
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.94
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 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 11271490) is 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)ccc1O.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?
The InChIKey is LNKCFHTZZRPGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-3-19-12-18(8-9-22(19)32)10-11-27(20-6-4-5-7-20)14-23(33)21(25(34)35-27)13-24-29-26-28-15-17(2)16-31(26)30-24/h8-9,12,15-16,20-21,32H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 476.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 11271490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).