(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol

C20H23N3O4 — CID 167649518

IUPAC(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
SMILESCc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1N1CCN2CC[C@H](O)[C@H]2C1
InChIInChI=1S/C20H23N3O4/c1-14-19(27-15-5-3-2-4-6-15)8-7-16(23(25)26)20(14)22-12-11-21-10-9-18(24)17(21)13-22/h2-8,17-18,24H,9-13H2,1H3/t17-,18+/m1/s1
InChIKeyQJFSNNBSZUGUET-MSOLQXFVSA-N
MW369.42 g/mol
LogP2.95
Rot. Bonds4

About (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol

(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol (PubChem CID 167649518) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol.

Molecular Properties

Compound Name(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
PubChem CID167649518
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
SMILESCc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1N1CCN2CC[C@H](O)[C@H]2C1
InChIInChI=1S/C20H23N3O4/c1-14-19(27-15-5-3-2-4-6-15)8-7-16(23(25)26)20(14)22-12-11-21-10-9-18(24)17(21)13-22/h2-8,17-18,24H,9-13H2,1H3/t17-,18+/m1/s1
InChIKeyQJFSNNBSZUGUET-MSOLQXFVSA-N
XLogP2.95
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol?
The IUPAC name of (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol (CID 167649518) is (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol.
What is the SMILES notation for (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol?
The canonical SMILES for (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol is Cc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1N1CCN2CC[C@H](O)[C@H]2C1.
What is the InChIKey of (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol?
The InChIKey is QJFSNNBSZUGUET-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14-19(27-15-5-3-2-4-6-15)8-7-16(23(25)26)20(14)22-12-11-21-10-9-18(24)17(21)13-22/h2-8,17-18,24H,9-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol?
(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol has a molecular weight of 369.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol is sourced from PubChem (CID 167649518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).