(2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H29N5O4 — CID 110197736

IUPAC(2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCOc1ccc(C(=O)N2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C(C)C)C2)c(OC)c1
InChIInChI=1S/C21H29N5O4/c1-13(2)26-11-14(27)9-17(26)20-23-22-19-12-24(7-8-25(19)20)21(28)16-6-5-15(29-3)10-18(16)30-4/h5-6,10,13-14,17,27H,7-9,11-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyGXCOALQCUBMXHW-PBHICJAKSA-N
MW415.49 g/mol
LogP1.47
Rot. Bonds5

About (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 110197736) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID110197736
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCOc1ccc(C(=O)N2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C(C)C)C2)c(OC)c1
InChIInChI=1S/C21H29N5O4/c1-13(2)26-11-14(27)9-17(26)20-23-22-19-12-24(7-8-25(19)20)21(28)16-6-5-15(29-3)10-18(16)30-4/h5-6,10,13-14,17,27H,7-9,11-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyGXCOALQCUBMXHW-PBHICJAKSA-N
XLogP1.47
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 110197736) is (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is COc1ccc(C(=O)N2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C(C)C)C2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is GXCOALQCUBMXHW-PBHICJAKSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-13(2)26-11-14(27)9-17(26)20-23-22-19-12-24(7-8-25(19)20)21(28)16-6-5-15(29-3)10-18(16)30-4/h5-6,10,13-14,17,27H,7-9,11-12H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 415.49 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 110197736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).