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

C28H26N4O5 — CID 167609605

IUPAC2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
SMILESCc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1N1CCN2CC[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2C1
InChIInChI=1S/C28H26N4O5/c1-18-25(37-19-7-3-2-4-8-19)12-11-23(32(35)36)26(18)30-16-15-29-14-13-22(24(29)17-30)31-27(33)20-9-5-6-10-21(20)28(31)34/h2-12,22,24H,13-17H2,1H3/t22-,24+/m0/s1
InChIKeyKVXLPPNVMJKJRX-LADGPHEKSA-N
MW498.54 g/mol
LogP4.25
Rot. Bonds5

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

2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione (PubChem CID 167609605) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
PubChem CID167609605
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
SMILESCc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1N1CCN2CC[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2C1
InChIInChI=1S/C28H26N4O5/c1-18-25(37-19-7-3-2-4-8-19)12-11-23(32(35)36)26(18)30-16-15-29-14-13-22(24(29)17-30)31-27(33)20-9-5-6-10-21(20)28(31)34/h2-12,22,24H,13-17H2,1H3/t22-,24+/m0/s1
InChIKeyKVXLPPNVMJKJRX-LADGPHEKSA-N
XLogP4.25
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione (CID 167609605) is 2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione is Cc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1N1CCN2CC[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2C1.
What is the InChIKey of 2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione?
The InChIKey is KVXLPPNVMJKJRX-LADGPHEKSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-18-25(37-19-7-3-2-4-8-19)12-11-23(32(35)36)26(18)30-16-15-29-14-13-22(24(29)17-30)31-27(33)20-9-5-6-10-21(20)28(31)34/h2-12,22,24H,13-17H2,1H3/t22-,24+/m0/s1.
What are the key properties of 2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione?
2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione has a molecular weight of 498.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 167609605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).