(2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone

C23H26N2O2 — CID 69215477

IUPAC(2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(N3CCCC3)cc1)NC2(C)C
InChIInChI=1S/C23H26N2O2/c1-23(2)20-11-10-18(27-3)14-19(20)21(24-23)15-22(26)16-6-8-17(9-7-16)25-12-4-5-13-25/h6-11,14-15,24H,4-5,12-13H2,1-3H3/b21-15-
InChIKeyABWCBYKUZGGEOT-QNGOZBTKSA-N
MW362.47 g/mol
LogP4.36
Rot. Bonds4

About (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone

(2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone (PubChem CID 69215477) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone
PubChem CID69215477
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(N3CCCC3)cc1)NC2(C)C
InChIInChI=1S/C23H26N2O2/c1-23(2)20-11-10-18(27-3)14-19(20)21(24-23)15-22(26)16-6-8-17(9-7-16)25-12-4-5-13-25/h6-11,14-15,24H,4-5,12-13H2,1-3H3/b21-15-
InChIKeyABWCBYKUZGGEOT-QNGOZBTKSA-N
XLogP4.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone with MolForge

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Related Compounds

4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900
N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide
CID 69214606
(2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212663
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
CID 69211691
4-[(2Z)-2-(6-methoxy-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)acetyl]benzonitrile
CID 69212049
(Z)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
CID 21307379
(E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
CID 22731222
N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
CID 69214682
1-(4-methoxyphenyl)piperidine
CID 10130315
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide
CID 69212530
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 69212558
2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
CID 69212486

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The IUPAC name of (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone (CID 69215477) is (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone.
What is the SMILES notation for (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The canonical SMILES for (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(N3CCCC3)cc1)NC2(C)C.
What is the InChIKey of (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The InChIKey is ABWCBYKUZGGEOT-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-23(2)20-11-10-18(27-3)14-19(20)21(24-23)15-22(26)16-6-8-17(9-7-16)25-12-4-5-13-25/h6-11,14-15,24H,4-5,12-13H2,1-3H3/b21-15-.
What are the key properties of (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone?
(2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone has a molecular weight of 362.47 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6-methoxy-3,3-dimethyl-2H-isoindol-1-ylidene)-1-(4-pyrrolidin-1-ylphenyl)ethanone is sourced from PubChem (CID 69215477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).