3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione

C20H25N3O4 — CID 70773237

IUPAC3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CC(=O)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H25N3O4/c24-17-12-21-19(26)23(17)13-18(25)22-11-10-20(27,14-6-2-1-3-7-14)15-8-4-5-9-16(15)22/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,26)/t15-,16-,20+/m0/s1
InChIKeyRCVWQXPPTIRNKQ-TWOQFEAHSA-N
MW371.44 g/mol
LogP1.22
Rot. Bonds3

About 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione

3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 70773237) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID70773237
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CC(=O)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H25N3O4/c24-17-12-21-19(26)23(17)13-18(25)22-11-10-20(27,14-6-2-1-3-7-14)15-8-4-5-9-16(15)22/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,26)/t15-,16-,20+/m0/s1
InChIKeyRCVWQXPPTIRNKQ-TWOQFEAHSA-N
XLogP1.22
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 70773237) is 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CC(=O)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is RCVWQXPPTIRNKQ-TWOQFEAHSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-17-12-21-19(26)23(17)13-18(25)22-11-10-20(27,14-6-2-1-3-7-14)15-8-4-5-9-16(15)22/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,26)/t15-,16-,20+/m0/s1.
What are the key properties of 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 371.44 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 70773237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).