(3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C21H26N2O — CID 92575003

IUPAC(3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccccc3)[C@H](Cc3ccccc3)CN2C1
InChIInChI=1S/C21H26N2O/c24-21-12-20-15-22(13-18-9-5-2-6-10-18)19(14-23(20)16-21)11-17-7-3-1-4-8-17/h1-10,19-21,24H,11-16H2/t19-,20+,21-/m1/s1
InChIKeyNODBEUOYVUNKEU-QHAWAJNXSA-N
MW322.45 g/mol
LogP2.55
Rot. Bonds4

About (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 92575003) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID92575003
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccccc3)[C@H](Cc3ccccc3)CN2C1
InChIInChI=1S/C21H26N2O/c24-21-12-20-15-22(13-18-9-5-2-6-10-18)19(14-23(20)16-21)11-17-7-3-1-4-8-17/h1-10,19-21,24H,11-16H2/t19-,20+,21-/m1/s1
InChIKeyNODBEUOYVUNKEU-QHAWAJNXSA-N
XLogP2.55
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 92575003) is (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is O[C@@H]1C[C@H]2CN(Cc3ccccc3)[C@H](Cc3ccccc3)CN2C1.
What is the InChIKey of (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is NODBEUOYVUNKEU-QHAWAJNXSA-N. The full InChI is InChI=1S/C21H26N2O/c24-21-12-20-15-22(13-18-9-5-2-6-10-18)19(14-23(20)16-21)11-17-7-3-1-4-8-17/h1-10,19-21,24H,11-16H2/t19-,20+,21-/m1/s1.
What are the key properties of (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 322.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8aS)-2,3-dibenzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 92575003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).