(5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione

C23H29N3O5 — CID 11924218

IUPAC(5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)C1=O
InChIInChI=1S/C23H29N3O5/c1-23(12-15-8-9-18-19(11-15)31-14-30-18)21(28)26(22(29)24-23)13-20(27)25-10-4-6-16-5-2-3-7-17(16)25/h8-9,11,16-17H,2-7,10,12-14H2,1H3,(H,24,29)/t16-,17+,23-/m1/s1
InChIKeyUMMUSVFCGZBFDT-SAHWJRBASA-N
MW427.50 g/mol
LogP2.45
Rot. Bonds4

About (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione

(5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione (PubChem CID 11924218) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
PubChem CID11924218
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)C1=O
InChIInChI=1S/C23H29N3O5/c1-23(12-15-8-9-18-19(11-15)31-14-30-18)21(28)26(22(29)24-23)13-20(27)25-10-4-6-16-5-2-3-7-17(16)25/h8-9,11,16-17H,2-7,10,12-14H2,1H3,(H,24,29)/t16-,17+,23-/m1/s1
InChIKeyUMMUSVFCGZBFDT-SAHWJRBASA-N
XLogP2.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione with MolForge

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Related Compounds

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 8659755
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659310
(5R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 11923861
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659330
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 30639729
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 17413435
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 40834546
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 36658926
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]imidazolidine-2,4-dione
CID 8659528
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 8659407
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 8659323
butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8659819

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione (CID 11924218) is (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione is C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)C1=O.
What is the InChIKey of (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is UMMUSVFCGZBFDT-SAHWJRBASA-N. The full InChI is InChI=1S/C23H29N3O5/c1-23(12-15-8-9-18-19(11-15)31-14-30-18)21(28)26(22(29)24-23)13-20(27)25-10-4-6-16-5-2-3-7-17(16)25/h8-9,11,16-17H,2-7,10,12-14H2,1H3,(H,24,29)/t16-,17+,23-/m1/s1.
What are the key properties of (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione?
(5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 427.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 11924218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).