ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate

C32H25NO3 — CID 11626962

IUPACethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@]2(C(=O)c3cccc4cccc2c34)N2Cc3ccccc3C[C@@H]12
InChIInChI=1S/C32H25NO3/c1-2-36-31(35)28-26-18-22-12-6-7-13-23(22)19-33(26)32(29(28)21-10-4-3-5-11-21)25-17-9-15-20-14-8-16-24(27(20)25)30(32)34/h3-17,26H,2,18-19H2,1H3/t26-,32+/m0/s1
InChIKeyVUZHHXPUVLXIDO-XYFQYJLHSA-N
MW471.56 g/mol
LogP5.69
Rot. Bonds3

About ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate

ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate (PubChem CID 11626962) has the molecular formula C32H25NO3 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate
PubChem CID11626962
Molecular FormulaC32H25NO3
Molecular Weight471.56 g/mol
Exact Mass471.18
IUPAC Nameethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@]2(C(=O)c3cccc4cccc2c34)N2Cc3ccccc3C[C@@H]12
InChIInChI=1S/C32H25NO3/c1-2-36-31(35)28-26-18-22-12-6-7-13-23(22)19-33(26)32(29(28)21-10-4-3-5-11-21)25-17-9-15-20-14-8-16-24(27(20)25)30(32)34/h3-17,26H,2,18-19H2,1H3/t26-,32+/m0/s1
InChIKeyVUZHHXPUVLXIDO-XYFQYJLHSA-N
XLogP5.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate with MolForge

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Related Compounds

ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate
CID 102580534
ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate
CID 102217096
ethyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10927413
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate
CID 162400173
ethyl 7-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 172615357
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 1-amino-3-methyl-3,4-dihydronaphthalene-2-carboxylate
CID 10911403
ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70689937
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
[(1R,2S)-1-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,3-dihydro-1H-inden-2-yl] (2S)-2-methylbutanoate
CID 71480367
methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate
CID 53316800

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate?
The IUPAC name of ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate (CID 11626962) is ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate.
What is the SMILES notation for ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate?
The canonical SMILES for ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate is CCOC(=O)C1=C(c2ccccc2)[C@]2(C(=O)c3cccc4cccc2c34)N2Cc3ccccc3C[C@@H]12.
What is the InChIKey of ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate?
The InChIKey is VUZHHXPUVLXIDO-XYFQYJLHSA-N. The full InChI is InChI=1S/C32H25NO3/c1-2-36-31(35)28-26-18-22-12-6-7-13-23(22)19-33(26)32(29(28)21-10-4-3-5-11-21)25-17-9-15-20-14-8-16-24(27(20)25)30(32)34/h3-17,26H,2,18-19H2,1H3/t26-,32+/m0/s1.
What are the key properties of ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate?
ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate is sourced from PubChem (CID 11626962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).