3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol

C24H32N2O — CID 154380891

IUPAC3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
SMILESC[C@H]1CN2CCNC(CCc3ccccc3)[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C24H32N2O/c1-18-17-26-14-13-25-22(12-11-19-7-4-3-5-8-19)23(26)16-24(18,2)20-9-6-10-21(27)15-20/h3-10,15,18,22-23,25,27H,11-14,16-17H2,1-2H3/t18-,22?,23+,24+/m0/s1
InChIKeyFUDOMMCUANXTBQ-BELCSOQASA-N
MW364.53 g/mol
LogP3.96
Rot. Bonds4

About 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol

3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol (PubChem CID 154380891) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol.

Molecular Properties

Compound Name3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
PubChem CID154380891
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
SMILESC[C@H]1CN2CCNC(CCc3ccccc3)[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C24H32N2O/c1-18-17-26-14-13-25-22(12-11-19-7-4-3-5-8-19)23(26)16-24(18,2)20-9-6-10-21(27)15-20/h3-10,15,18,22-23,25,27H,11-14,16-17H2,1-2H3/t18-,22?,23+,24+/m0/s1
InChIKeyFUDOMMCUANXTBQ-BELCSOQASA-N
XLogP3.96
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
The IUPAC name of 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol (CID 154380891) is 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol.
What is the SMILES notation for 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
The canonical SMILES for 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol is C[C@H]1CN2CCNC(CCc3ccccc3)[C@H]2C[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
The InChIKey is FUDOMMCUANXTBQ-BELCSOQASA-N. The full InChI is InChI=1S/C24H32N2O/c1-18-17-26-14-13-25-22(12-11-19-7-4-3-5-8-19)23(26)16-24(18,2)20-9-6-10-21(27)15-20/h3-10,15,18,22-23,25,27H,11-14,16-17H2,1-2H3/t18-,22?,23+,24+/m0/s1.
What are the key properties of 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol has a molecular weight of 364.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,8R,9aR)-7,8-dimethyl-1-(2-phenylethyl)-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol is sourced from PubChem (CID 154380891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).