(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

C24H28N4O4 — CID 41156033

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)CC1
InChIInChI=1S/C24H28N4O4/c1-26-8-10-27(11-9-26)19-4-2-18(3-5-19)25-24(30)17-14-23(29)28(16-17)20-6-7-21-22(15-20)32-13-12-31-21/h2-7,15,17H,8-14,16H2,1H3,(H,25,30)/t17-/m1/s1
InChIKeyQEBPVABPZQMTIJ-QGZVFWFLSA-N
MW436.51 g/mol
LogP2.20
Rot. Bonds4

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 41156033) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID41156033
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)CC1
InChIInChI=1S/C24H28N4O4/c1-26-8-10-27(11-9-26)19-4-2-18(3-5-19)25-24(30)17-14-23(29)28(16-17)20-6-7-21-22(15-20)32-13-12-31-21/h2-7,15,17H,8-14,16H2,1H3,(H,25,30)/t17-/m1/s1
InChIKeyQEBPVABPZQMTIJ-QGZVFWFLSA-N
XLogP2.20
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 8747510
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26213308
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 3334662
1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55582549
1-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113186011
N-(4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077892
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 41411831
N-(4-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113190069
(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 25344191

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 41156033) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is CN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)CC1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QEBPVABPZQMTIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-26-8-10-27(11-9-26)19-4-2-18(3-5-19)25-24(30)17-14-23(29)28(16-17)20-6-7-21-22(15-20)32-13-12-31-21/h2-7,15,17H,8-14,16H2,1H3,(H,25,30)/t17-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41156033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).