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

C23H28N6O2 — CID 110197814

IUPAC(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
SMILESCOc1cccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3Cc3cccnc3)C2)c1
InChIInChI=1S/C23H28N6O2/c1-31-20-6-2-4-17(10-20)13-27-8-9-29-22(16-27)25-26-23(29)21-11-19(30)15-28(21)14-18-5-3-7-24-12-18/h2-7,10,12,19,21,30H,8-9,11,13-16H2,1H3/t19-,21+/m1/s1
InChIKeyRLCBFKMJFBIIMV-CTNGQTDRSA-N
MW420.52 g/mol
LogP2.01
Rot. Bonds6

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

(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol (PubChem CID 110197814) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 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-(pyridin-3-ylmethyl)pyrrolidin-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-(pyridin-3-ylmethyl)pyrrolidin-3-ol
PubChem CID110197814
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
SMILESCOc1cccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3Cc3cccnc3)C2)c1
InChIInChI=1S/C23H28N6O2/c1-31-20-6-2-4-17(10-20)13-27-8-9-29-22(16-27)25-26-23(29)21-11-19(30)15-28(21)14-18-5-3-7-24-12-18/h2-7,10,12,19,21,30H,8-9,11,13-16H2,1H3/t19-,21+/m1/s1
InChIKeyRLCBFKMJFBIIMV-CTNGQTDRSA-N
XLogP2.01
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[3-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 110262100
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
(3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
CID 154582068
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 26744162
1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92623765
(3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
CID 110197782
2-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 100736548
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737617
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322
2-(4-methoxyphenyl)-1-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 110098244

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-(pyridin-3-ylmethyl)pyrrolidin-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-(pyridin-3-ylmethyl)pyrrolidin-3-ol (CID 110197814) is (3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-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-(pyridin-3-ylmethyl)pyrrolidin-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-(pyridin-3-ylmethyl)pyrrolidin-3-ol is COc1cccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3Cc3cccnc3)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-(pyridin-3-ylmethyl)pyrrolidin-3-ol?
The InChIKey is RLCBFKMJFBIIMV-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-31-20-6-2-4-17(10-20)13-27-8-9-29-22(16-27)25-26-23(29)21-11-19(30)15-28(21)14-18-5-3-7-24-12-18/h2-7,10,12,19,21,30H,8-9,11,13-16H2,1H3/t19-,21+/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-(pyridin-3-ylmethyl)pyrrolidin-3-ol?
(3R,5S)-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol has a molecular weight of 420.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(pyridin-3-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 110197814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).