(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione

C23H29N3O5 — CID 98226439

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)C[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)C1
InChIInChI=1S/C23H29N3O5/c1-22(2)8-15-9-23(3,11-22)12-26(15)19(27)7-16-20(28)25(21(29)24-16)10-14-4-5-17-18(6-14)31-13-30-17/h4-6,15-16H,7-13H2,1-3H3,(H,24,29)/t15-,16+,23+/m1/s1
InChIKeyBFOBFKLWCPQKMC-SYJLOODJSA-N
MW427.50 g/mol
LogP2.65
Rot. Bonds4

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione (PubChem CID 98226439) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione
PubChem CID98226439
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)C[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)C1
InChIInChI=1S/C23H29N3O5/c1-22(2)8-15-9-23(3,11-22)12-26(15)19(27)7-16-20(28)25(21(29)24-16)10-14-4-5-17-18(6-14)31-13-30-17/h4-6,15-16H,7-13H2,1-3H3,(H,24,29)/t15-,16+,23+/m1/s1
InChIKeyBFOBFKLWCPQKMC-SYJLOODJSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 75531892
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 39349369
ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate
CID 29140144
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51841514
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 124862048
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 75492465
(5R)-5-(2-methylsulfanylethyl)-3-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione
CID 124856952
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 29136185
2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)acetamide
CID 110210277
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 51819435
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide
CID 29130639
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]imidazolidine-2,4-dione
CID 171157828

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione (CID 98226439) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione is CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)C[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)C1.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione?
The InChIKey is BFOBFKLWCPQKMC-SYJLOODJSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-22(2)8-15-9-23(3,11-22)12-26(15)19(27)7-16-20(28)25(21(29)24-16)10-14-4-5-17-18(6-14)31-13-30-17/h4-6,15-16H,7-13H2,1-3H3,(H,24,29)/t15-,16+,23+/m1/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione has a molecular weight of 427.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 98226439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).