(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione

C24H27N3O5 — CID 41354537

IUPAC(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C24H27N3O5/c1-30-19-5-2-16(3-6-19)14-27-23(28)13-20(24(27)29)26-10-8-17(9-11-26)25-18-4-7-21-22(12-18)32-15-31-21/h2-7,12,17,20,25H,8-11,13-15H2,1H3/t20-/m1/s1
InChIKeyIVIDTPHIHNXCRS-HXUWFJFHSA-N
MW437.50 g/mol
LogP2.63
Rot. Bonds6

About (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione

(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 41354537) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
PubChem CID41354537
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C24H27N3O5/c1-30-19-5-2-16(3-6-19)14-27-23(28)13-20(24(27)29)26-10-8-17(9-11-26)25-18-4-7-21-22(12-18)32-15-31-21/h2-7,12,17,20,25H,8-11,13-15H2,1H3/t20-/m1/s1
InChIKeyIVIDTPHIHNXCRS-HXUWFJFHSA-N
XLogP2.63
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 5302084
(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 42587134
4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 5302085
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75531893
N-(1,3-benzodioxol-5-yl)-2-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 71825917
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 7305351
(3R)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1258456
4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 27890713
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
CID 51633742
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 98289728
(3R)-1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2119966

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione (CID 41354537) is (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione is COc1ccc(CN2C(=O)C[C@@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)cc1.
What is the InChIKey of (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is IVIDTPHIHNXCRS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-30-19-5-2-16(3-6-19)14-27-23(28)13-20(24(27)29)26-10-8-17(9-11-26)25-18-4-7-21-22(12-18)32-15-31-21/h2-7,12,17,20,25H,8-11,13-15H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 437.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 41354537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).