3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol

C22H28N2O — CID 143450059

IUPAC3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
SMILESC[C@H]1CN2C[C@@H](Cc3ccccc3)NC[C@H]2CC1c1cccc(O)c1
InChIInChI=1S/C22H28N2O/c1-16-14-24-15-19(10-17-6-3-2-4-7-17)23-13-20(24)12-22(16)18-8-5-9-21(25)11-18/h2-9,11,16,19-20,22-23,25H,10,12-15H2,1H3/t16-,19+,20+,22?/m0/s1
InChIKeyIGBQSXQMKWQBAJ-HYDVDZBRSA-N
MW336.48 g/mol
LogP3.40
Rot. Bonds3

About 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol

3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol (PubChem CID 143450059) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol.

Molecular Properties

Compound Name3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
PubChem CID143450059
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
SMILESC[C@H]1CN2C[C@@H](Cc3ccccc3)NC[C@H]2CC1c1cccc(O)c1
InChIInChI=1S/C22H28N2O/c1-16-14-24-15-19(10-17-6-3-2-4-7-17)23-13-20(24)12-22(16)18-8-5-9-21(25)11-18/h2-9,11,16,19-20,22-23,25H,10,12-15H2,1H3/t16-,19+,20+,22?/m0/s1
InChIKeyIGBQSXQMKWQBAJ-HYDVDZBRSA-N
XLogP3.40
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol?
The IUPAC name of 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol (CID 143450059) is 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol.
What is the SMILES notation for 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol?
The canonical SMILES for 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol is C[C@H]1CN2C[C@@H](Cc3ccccc3)NC[C@H]2CC1c1cccc(O)c1.
What is the InChIKey of 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol?
The InChIKey is IGBQSXQMKWQBAJ-HYDVDZBRSA-N. The full InChI is InChI=1S/C22H28N2O/c1-16-14-24-15-19(10-17-6-3-2-4-7-17)23-13-20(24)12-22(16)18-8-5-9-21(25)11-18/h2-9,11,16,19-20,22-23,25H,10,12-15H2,1H3/t16-,19+,20+,22?/m0/s1.
What are the key properties of 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol?
3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol has a molecular weight of 336.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,7R,9aR)-3-benzyl-7-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol is sourced from PubChem (CID 143450059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).