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

C24H29N5O2 — CID 110197796

IUPAC(3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
SMILESCOc1cccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3Cc3ccccc3)C2)c1
InChIInChI=1S/C24H29N5O2/c1-31-21-9-5-8-19(12-21)14-27-10-11-29-23(17-27)25-26-24(29)22-13-20(30)16-28(22)15-18-6-3-2-4-7-18/h2-9,12,20,22,30H,10-11,13-17H2,1H3/t20-,22+/m1/s1
InChIKeyZFSFCFMBZIPSOT-IRLDBZIGSA-N
MW419.53 g/mol
LogP2.61
Rot. Bonds6

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

(3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol (PubChem CID 110197796) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
PubChem CID110197796
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
SMILESCOc1cccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3Cc3ccccc3)C2)c1
InChIInChI=1S/C24H29N5O2/c1-31-21-9-5-8-19(12-21)14-27-10-11-29-23(17-27)25-26-24(29)22-13-20(30)16-28(22)15-18-6-3-2-4-7-18/h2-9,12,20,22,30H,10-11,13-17H2,1H3/t20-,22+/m1/s1
InChIKeyZFSFCFMBZIPSOT-IRLDBZIGSA-N
XLogP2.61
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol (CID 110197796) is (3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol is COc1cccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3Cc3ccccc3)C2)c1.
What is the InChIKey of (3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The InChIKey is ZFSFCFMBZIPSOT-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-31-21-9-5-8-19(12-21)14-27-10-11-29-23(17-27)25-26-24(29)22-13-20(30)16-28(22)15-18-6-3-2-4-7-18/h2-9,12,20,22,30H,10-11,13-17H2,1H3/t20-,22+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
(3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol has a molecular weight of 419.53 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-5-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 110197796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).