2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

C21H28N2O2 — CID 92599147

IUPAC2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESCOc1ccc2cc(CN3C[C@H]4CCCN4C[C@@H]3CCO)ccc2c1
InChIInChI=1S/C21H28N2O2/c1-25-21-7-6-17-11-16(4-5-18(17)12-21)13-23-15-19-3-2-9-22(19)14-20(23)8-10-24/h4-7,11-12,19-20,24H,2-3,8-10,13-15H2,1H3/t19-,20+/m1/s1
InChIKeyLHLWQONUZQETQM-UXHICEINSA-N
MW340.47 g/mol
LogP2.88
Rot. Bonds5

About 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (PubChem CID 92599147) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
PubChem CID92599147
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESCOc1ccc2cc(CN3C[C@H]4CCCN4C[C@@H]3CCO)ccc2c1
InChIInChI=1S/C21H28N2O2/c1-25-21-7-6-17-11-16(4-5-18(17)12-21)13-23-15-19-3-2-9-22(19)14-20(23)8-10-24/h4-7,11-12,19-20,24H,2-3,8-10,13-15H2,1H3/t19-,20+/m1/s1
InChIKeyLHLWQONUZQETQM-UXHICEINSA-N
XLogP2.88
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The IUPAC name of 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (CID 92599147) is 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is COc1ccc2cc(CN3C[C@H]4CCCN4C[C@@H]3CCO)ccc2c1.
What is the InChIKey of 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The InChIKey is LHLWQONUZQETQM-UXHICEINSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-25-21-7-6-17-11-16(4-5-18(17)12-21)13-23-15-19-3-2-9-22(19)14-20(23)8-10-24/h4-7,11-12,19-20,24H,2-3,8-10,13-15H2,1H3/t19-,20+/m1/s1.
What are the key properties of 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol has a molecular weight of 340.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is sourced from PubChem (CID 92599147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).