2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one

C27H32N4O4 — CID 58762348

IUPAC2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
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/h8-9,12,15-16,20,32-33H,3-7,10-11,13-14H2,1-2H3
InChIKeyTWCPTZLKZVTRQY-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.56
Rot. Bonds7

About 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one

2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762348) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
PubChem CID58762348
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
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/h8-9,12,15-16,20,32-33H,3-7,10-11,13-14H2,1-2H3
InChIKeyTWCPTZLKZVTRQY-UHFFFAOYSA-N
XLogP4.56
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58762348) is 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)ccc1O.
What is the InChIKey of 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The InChIKey is TWCPTZLKZVTRQY-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/h8-9,12,15-16,20,32-33H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one has a molecular weight of 476.58 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-(3-ethyl-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 58762348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).