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

C29H37N5O4 — CID 54723979

IUPAC2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCCCOc1cnc(CC)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3ncc(C)cn3n2)C(=O)O1
InChIInChI=1S/C29H37N5O4/c1-4-12-37-25-17-30-22(5-2)13-20(25)10-11-29(21-8-6-7-9-21)15-24(35)23(27(36)38-29)14-26-32-28-31-16-19(3)18-34(28)33-26/h13,16-18,21,35H,4-12,14-15H2,1-3H3
InChIKeyOOMDKIXNOABGDK-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.04
Rot. Bonds10

About 2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)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-(2-ethyl-5-propoxy-4-pyridinyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 54723979) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)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-(2-ethyl-5-propoxy-4-pyridinyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
PubChem CID54723979
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCCCOc1cnc(CC)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3ncc(C)cn3n2)C(=O)O1
InChIInChI=1S/C29H37N5O4/c1-4-12-37-25-17-30-22(5-2)13-20(25)10-11-29(21-8-6-7-9-21)15-24(35)23(27(36)38-29)14-26-32-28-31-16-19(3)18-34(28)33-26/h13,16-18,21,35H,4-12,14-15H2,1-3H3
InChIKeyOOMDKIXNOABGDK-UHFFFAOYSA-N
XLogP5.04
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)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-(2-ethyl-5-propoxy-4-pyridinyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 54723979) is 2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)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-(2-ethyl-5-propoxy-4-pyridinyl)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-(2-ethyl-5-propoxy-4-pyridinyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is CCCOc1cnc(CC)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3ncc(C)cn3n2)C(=O)O1.
What is the InChIKey of 2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The InChIKey is OOMDKIXNOABGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-4-12-37-25-17-30-22(5-2)13-20(25)10-11-29(21-8-6-7-9-21)15-24(35)23(27(36)38-29)14-26-32-28-31-16-19(3)18-34(28)33-26/h13,16-18,21,35H,4-12,14-15H2,1-3H3.
What are the key properties of 2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)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-(2-ethyl-5-propoxy-4-pyridinyl)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 519.65 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)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 54723979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).