(3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C25H32N2O3 — CID 92600957

IUPAC(3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC=CCOc1c(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2Cc2ccccc2)cccc1OC
InChIInChI=1S/C25H32N2O3/c1-3-12-30-25-20(10-7-11-24(25)29-2)15-26-17-22-14-23(28)18-27(22)16-21(26)13-19-8-5-4-6-9-19/h3-11,21-23,28H,1,12-18H2,2H3/t21-,22-,23+/m0/s1
InChIKeyUWBSWBJJLRJJKE-RJGXRXQPSA-N
MW408.54 g/mol
LogP3.12
Rot. Bonds8

About (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 92600957) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID92600957
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC=CCOc1c(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2Cc2ccccc2)cccc1OC
InChIInChI=1S/C25H32N2O3/c1-3-12-30-25-20(10-7-11-24(25)29-2)15-26-17-22-14-23(28)18-27(22)16-21(26)13-19-8-5-4-6-9-19/h3-11,21-23,28H,1,12-18H2,2H3/t21-,22-,23+/m0/s1
InChIKeyUWBSWBJJLRJJKE-RJGXRXQPSA-N
XLogP3.12
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 92600957) is (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is C=CCOc1c(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2Cc2ccccc2)cccc1OC.
What is the InChIKey of (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is UWBSWBJJLRJJKE-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-12-30-25-20(10-7-11-24(25)29-2)15-26-17-22-14-23(28)18-27(22)16-21(26)13-19-8-5-4-6-9-19/h3-11,21-23,28H,1,12-18H2,2H3/t21-,22-,23+/m0/s1.
What are the key properties of (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 408.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 92600957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).