methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate

C24H26N2O6 — CID 122177942

IUPACmethyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCOC(=O)C1(C(C[N+](=O)[O-])c2ccccc2)C[C@]2(C)c3ccccc3C[C@@H](CO)N2C1=O
InChIInChI=1S/C24H26N2O6/c1-23-15-24(22(29)32-2,20(13-25(30)31)16-8-4-3-5-9-16)21(28)26(23)18(14-27)12-17-10-6-7-11-19(17)23/h3-11,18,20,27H,12-15H2,1-2H3/t18-,20?,23+,24?/m0/s1
InChIKeySSDLHBSHMPPCEQ-AQALDHDDSA-N
MW438.48 g/mol
LogP2.27
Rot. Bonds6

About methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate

methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate (PubChem CID 122177942) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate
PubChem CID122177942
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namemethyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCOC(=O)C1(C(C[N+](=O)[O-])c2ccccc2)C[C@]2(C)c3ccccc3C[C@@H](CO)N2C1=O
InChIInChI=1S/C24H26N2O6/c1-23-15-24(22(29)32-2,20(13-25(30)31)16-8-4-3-5-9-16)21(28)26(23)18(14-27)12-17-10-6-7-11-19(17)23/h3-11,18,20,27H,12-15H2,1-2H3/t18-,20?,23+,24?/m0/s1
InChIKeySSDLHBSHMPPCEQ-AQALDHDDSA-N
XLogP2.27
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate (CID 122177942) is methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate is COC(=O)C1(C(C[N+](=O)[O-])c2ccccc2)C[C@]2(C)c3ccccc3C[C@@H](CO)N2C1=O.
What is the InChIKey of methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is SSDLHBSHMPPCEQ-AQALDHDDSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-23-15-24(22(29)32-2,20(13-25(30)31)16-8-4-3-5-9-16)21(28)26(23)18(14-27)12-17-10-6-7-11-19(17)23/h3-11,18,20,27H,12-15H2,1-2H3/t18-,20?,23+,24?/m0/s1.
What are the key properties of methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate?
methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,10bR)-5-(hydroxymethyl)-10b-methyl-2-(2-nitro-1-phenylethyl)-3-oxo-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 122177942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).