(3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one

C24H27N3O4 — CID 172613979

IUPAC(3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one
SMILESCc1cc(C(=O)N2Cc3cccc(N4CC/C(=C/CN(C)C)C4=O)c3C2)c(O)cc1O
InChIInChI=1S/C24H27N3O4/c1-15-11-18(22(29)12-21(15)28)24(31)26-13-17-5-4-6-20(19(17)14-26)27-10-8-16(23(27)30)7-9-25(2)3/h4-7,11-12,28-29H,8-10,13-14H2,1-3H3/b16-7-
InChIKeyLLQBLYCGKSNNIU-APSNUPSMSA-N
MW421.50 g/mol
LogP2.79
Rot. Bonds4

About (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one

(3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one (PubChem CID 172613979) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one
PubChem CID172613979
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one
SMILESCc1cc(C(=O)N2Cc3cccc(N4CC/C(=C/CN(C)C)C4=O)c3C2)c(O)cc1O
InChIInChI=1S/C24H27N3O4/c1-15-11-18(22(29)12-21(15)28)24(31)26-13-17-5-4-6-20(19(17)14-26)27-10-8-16(23(27)30)7-9-25(2)3/h4-7,11-12,28-29H,8-10,13-14H2,1-3H3/b16-7-
InChIKeyLLQBLYCGKSNNIU-APSNUPSMSA-N
XLogP2.79
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate
CID 172613958
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide
CID 172614169
(E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614154
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide
CID 172614091
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide
CID 172614080
N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide
CID 172613814
(E)-N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172613884
(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614193
(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
CID 172614171
(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
CID 168899341
(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172614199
(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172613754

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one?
The IUPAC name of (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one (CID 172613979) is (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one is Cc1cc(C(=O)N2Cc3cccc(N4CC/C(=C/CN(C)C)C4=O)c3C2)c(O)cc1O.
What is the InChIKey of (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one?
The InChIKey is LLQBLYCGKSNNIU-APSNUPSMSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15-11-18(22(29)12-21(15)28)24(31)26-13-17-5-4-6-20(19(17)14-26)27-10-8-16(23(27)30)7-9-25(2)3/h4-7,11-12,28-29H,8-10,13-14H2,1-3H3/b16-7-.
What are the key properties of (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one?
(3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one has a molecular weight of 421.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one is sourced from PubChem (CID 172613979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).