(2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide

C24H26N2O3 — CID 122383037

IUPAC(2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide
SMILESCOc1ccc2c(c1)CN1C(=O)/C(=C\c3ccccc3)CC21C(=O)NC(C)(C)C
InChIInChI=1S/C24H26N2O3/c1-23(2,3)25-22(28)24-14-17(12-16-8-6-5-7-9-16)21(27)26(24)15-18-13-19(29-4)10-11-20(18)24/h5-13H,14-15H2,1-4H3,(H,25,28)/b17-12-
InChIKeyVZRLPHGXVIPWDE-ATVHPVEESA-N
MW390.48 g/mol
LogP3.63
Rot. Bonds3

About (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide

(2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide (PubChem CID 122383037) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide
PubChem CID122383037
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide
SMILESCOc1ccc2c(c1)CN1C(=O)/C(=C\c3ccccc3)CC21C(=O)NC(C)(C)C
InChIInChI=1S/C24H26N2O3/c1-23(2,3)25-22(28)24-14-17(12-16-8-6-5-7-9-16)21(27)26(24)15-18-13-19(29-4)10-11-20(18)24/h5-13H,14-15H2,1-4H3,(H,25,28)/b17-12-
InChIKeyVZRLPHGXVIPWDE-ATVHPVEESA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-7-oxo-5,12-dihydroisoindolo[2,1-b]isoquinoline-11b-carboxamide
CID 122378955
(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154112357
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 92525093
(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
CID 2313566
(2Z)-6-methoxy-2-[[4-(4-phenylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 134130901
4-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]benzoic acid
CID 54600184
N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide
CID 102337309
(2S)-3-(tert-butylcarbamoyl)-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-2-carboxylic acid
CID 57320410
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide (CID 122383037) is (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide is COc1ccc2c(c1)CN1C(=O)/C(=C\c3ccccc3)CC21C(=O)NC(C)(C)C.
What is the InChIKey of (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide?
The InChIKey is VZRLPHGXVIPWDE-ATVHPVEESA-N. The full InChI is InChI=1S/C24H26N2O3/c1-23(2,3)25-22(28)24-14-17(12-16-8-6-5-7-9-16)21(27)26(24)15-18-13-19(29-4)10-11-20(18)24/h5-13H,14-15H2,1-4H3,(H,25,28)/b17-12-.
What are the key properties of (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide?
(2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-tert-butyl-7-methoxy-3-oxo-1,5-dihydropyrrolo[2,1-a]isoindole-9b-carboxamide is sourced from PubChem (CID 122383037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).