(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol

C18H25N5O2 — CID 110197788

IUPAC(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
SMILESCOc1cccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C)C2)c1
InChIInChI=1S/C18H25N5O2/c1-21-11-14(24)9-16(21)18-20-19-17-12-22(6-7-23(17)18)10-13-4-3-5-15(8-13)25-2/h3-5,8,14,16,24H,6-7,9-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyNUEYYYNVQAGMDD-ZBFHGGJFSA-N
MW343.43 g/mol
LogP1.04
Rot. Bonds4

About (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol

(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol (PubChem CID 110197788) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
PubChem CID110197788
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
SMILESCOc1cccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C)C2)c1
InChIInChI=1S/C18H25N5O2/c1-21-11-14(24)9-16(21)18-20-19-17-12-22(6-7-23(17)18)10-13-4-3-5-15(8-13)25-2/h3-5,8,14,16,24H,6-7,9-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyNUEYYYNVQAGMDD-ZBFHGGJFSA-N
XLogP1.04
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol (CID 110197788) is (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol is COc1cccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C)C2)c1.
What is the InChIKey of (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
The InChIKey is NUEYYYNVQAGMDD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-21-11-14(24)9-16(21)18-20-19-17-12-22(6-7-23(17)18)10-13-4-3-5-15(8-13)25-2/h3-5,8,14,16,24H,6-7,9-12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol has a molecular weight of 343.43 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 110197788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).