ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate

C30H31NO4 — CID 23166601

IUPACethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate
SMILESCCOC(=O)CC(O)CC(=O)/C=C/c1c(-c2ccccc2)c2c3ccccc3ccn2c1C(C)C
InChIInChI=1S/C30H31NO4/c1-4-35-27(34)19-24(33)18-23(32)14-15-26-28(22-11-6-5-7-12-22)30-25-13-9-8-10-21(25)16-17-31(30)29(26)20(2)3/h5-17,20,24,33H,4,18-19H2,1-3H3/b15-14+
InChIKeyGLOPEGJXOIQEKO-CCEZHUSRSA-N
MW469.58 g/mol
LogP6.17
Rot. Bonds9

About ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate

ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate (PubChem CID 23166601) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate
PubChem CID23166601
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Nameethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate
SMILESCCOC(=O)CC(O)CC(=O)/C=C/c1c(-c2ccccc2)c2c3ccccc3ccn2c1C(C)C
InChIInChI=1S/C30H31NO4/c1-4-35-27(34)19-24(33)18-23(32)14-15-26-28(22-11-6-5-7-12-22)30-25-13-9-8-10-21(25)16-17-31(30)29(26)20(2)3/h5-17,20,24,33H,4,18-19H2,1-3H3/b15-14+
InChIKeyGLOPEGJXOIQEKO-CCEZHUSRSA-N
XLogP6.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate
CID 54159130
7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57270535
(E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 23047409
ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate
CID 82777279
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]prop-2-enoic acid
CID 22163755
7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 56991074
ethyl 2,3-diphenylbenzo[g]indole-1-carboxylate
CID 102335949
ethyl (E)-3-(2,4-diphenylnaphthalen-1-yl)prop-2-enoate
CID 102265861
(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879870
7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879867
ethyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 70097540

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate (CID 23166601) is ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate is CCOC(=O)CC(O)CC(=O)/C=C/c1c(-c2ccccc2)c2c3ccccc3ccn2c1C(C)C.
What is the InChIKey of ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate?
The InChIKey is GLOPEGJXOIQEKO-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H31NO4/c1-4-35-27(34)19-24(33)18-23(32)14-15-26-28(22-11-6-5-7-12-22)30-25-13-9-8-10-21(25)16-17-31(30)29(26)20(2)3/h5-17,20,24,33H,4,18-19H2,1-3H3/b15-14+.
What are the key properties of ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate?
ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate has a molecular weight of 469.58 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-5-oxo-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl)hept-6-enoate is sourced from PubChem (CID 23166601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).