methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate

C24H22N4O5 — CID 11282249

IUPACmethyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate
SMILESCOC(=O)[C@]12Cc3ncn(Cc4ccccc4)c3CN1C(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1
InChIInChI=1S/C24H22N4O5/c1-33-23(30)24-12-18-19(26(15-25-18)13-16-8-4-2-5-9-16)14-27(24)22(29)21(28(31)32)20(24)17-10-6-3-7-11-17/h2-11,15,20-21H,12-14H2,1H3/t20-,21-,24+/m0/s1
InChIKeyDCMXSUBAGZAMGR-AWRGLXIESA-N
MW446.46 g/mol
LogP2.17
Rot. Bonds5

About methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate

methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate (PubChem CID 11282249) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate.

Molecular Properties

Compound Namemethyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate
PubChem CID11282249
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Namemethyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate
SMILESCOC(=O)[C@]12Cc3ncn(Cc4ccccc4)c3CN1C(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1
InChIInChI=1S/C24H22N4O5/c1-33-23(30)24-12-18-19(26(15-25-18)13-16-8-4-2-5-9-16)14-27(24)22(29)21(28(31)32)20(24)17-10-6-3-7-11-17/h2-11,15,20-21H,12-14H2,1H3/t20-,21-,24+/m0/s1
InChIKeyDCMXSUBAGZAMGR-AWRGLXIESA-N
XLogP2.17
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.17
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate?
The IUPAC name of methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate (CID 11282249) is methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate.
What is the SMILES notation for methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate?
The canonical SMILES for methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate is COC(=O)[C@]12Cc3ncn(Cc4ccccc4)c3CN1C(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1.
What is the InChIKey of methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate?
The InChIKey is DCMXSUBAGZAMGR-AWRGLXIESA-N. The full InChI is InChI=1S/C24H22N4O5/c1-33-23(30)24-12-18-19(26(15-25-18)13-16-8-4-2-5-9-16)14-27(24)22(29)21(28(31)32)20(24)17-10-6-3-7-11-17/h2-11,15,20-21H,12-14H2,1H3/t20-,21-,24+/m0/s1.
What are the key properties of methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate?
methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,8S,8aR)-3-benzyl-7-nitro-6-oxo-8-phenyl-4,7,8,9-tetrahydroimidazo[4,5-f]indolizine-8a-carboxylate is sourced from PubChem (CID 11282249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).