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

C24H27N3O6 — CID 42587134

IUPAC(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C[C@@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)c1
InChIInChI=1S/C24H27N3O6/c1-30-18-10-17(11-19(12-18)31-2)27-23(28)13-20(24(27)29)26-7-5-15(6-8-26)25-16-3-4-21-22(9-16)33-14-32-21/h3-4,9-12,15,20,25H,5-8,13-14H2,1-2H3/t20-/m1/s1
InChIKeyCBQFQKSSSTVESG-HXUWFJFHSA-N
MW453.50 g/mol
LogP2.64
Rot. Bonds6

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

(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 42587134) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID42587134
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C[C@@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)c1
InChIInChI=1S/C24H27N3O6/c1-30-18-10-17(11-19(12-18)31-2)27-23(28)13-20(24(27)29)26-7-5-15(6-8-26)25-16-3-4-21-22(9-16)33-14-32-21/h3-4,9-12,15,20,25H,5-8,13-14H2,1-2H3/t20-/m1/s1
InChIKeyCBQFQKSSSTVESG-HXUWFJFHSA-N
XLogP2.64
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 41354537
3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 5302084
(3R)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1258456
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1214367
(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 98299744
ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228688
4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 5302085
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 7332545
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione (CID 42587134) is (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione is COc1cc(OC)cc(N2C(=O)C[C@@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)c1.
What is the InChIKey of (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is CBQFQKSSSTVESG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-30-18-10-17(11-19(12-18)31-2)27-23(28)13-20(24(27)29)26-7-5-15(6-8-26)25-16-3-4-21-22(9-16)33-14-32-21/h3-4,9-12,15,20,25H,5-8,13-14H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 453.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42587134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).