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

C19H27N5O3 — CID 110197781

IUPAC(3R,5S)-5-[7-[(2,3-dimethoxyphenyl)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)c1OC
InChIInChI=1S/C19H27N5O3/c1-22-11-14(25)9-15(22)19-21-20-17-12-23(7-8-24(17)19)10-13-5-4-6-16(26-2)18(13)27-3/h4-6,14-15,25H,7-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyJMOODLRCJIYHDB-CABCVRRESA-N
MW373.46 g/mol
LogP1.05
Rot. Bonds5

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

(3R,5S)-5-[7-[(2,3-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol (PubChem CID 110197781) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is (3R,5S)-5-[7-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
PubChem CID110197781
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name(3R,5S)-5-[7-[(2,3-dimethoxyphenyl)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)c1OC
InChIInChI=1S/C19H27N5O3/c1-22-11-14(25)9-15(22)19-21-20-17-12-23(7-8-24(17)19)10-13-5-4-6-16(26-2)18(13)27-3/h4-6,14-15,25H,7-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyJMOODLRCJIYHDB-CABCVRRESA-N
XLogP1.05
TPSA75.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
CID 45825651
[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46965880
[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46965942
[7-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46966189
3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 50958289
N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 53499603
1-[[1-(2,3-Dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 53583192
7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53595802
7-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53609859
7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53619057
7-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53619634
4-(2,3-Dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholine
CID 72141678

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[7-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol (CID 110197781) is (3R,5S)-5-[7-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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)c1OC.
What is the InChIKey of (3R,5S)-5-[7-[(2,3-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
The InChIKey is JMOODLRCJIYHDB-CABCVRRESA-N. The full InChI is InChI=1S/C19H27N5O3/c1-22-11-14(25)9-15(22)19-21-20-17-12-23(7-8-24(17)19)10-13-5-4-6-16(26-2)18(13)27-3/h4-6,14-15,25H,7-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-5-[7-[(2,3-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
(3R,5S)-5-[7-[(2,3-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol has a molecular weight of 373.46 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[7-[(2,3-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 110197781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).