(5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione

C25H29N3O3 — CID 100885751

IUPAC(5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
SMILESC[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@H]3CCCC[C@H]32)C1=O
InChIInChI=1S/C25H29N3O3/c1-25(20-13-6-10-17-8-2-4-12-19(17)20)23(30)28(24(31)26-25)16-22(29)27-15-7-11-18-9-3-5-14-21(18)27/h2,4,6,8,10,12-13,18,21H,3,5,7,9,11,14-16H2,1H3,(H,26,31)/t18-,21-,25-/m1/s1
InChIKeyVRMDBXIWIXSHAE-IOZGHAEBSA-N
MW419.53 g/mol
LogP3.79
Rot. Bonds3

About (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione

(5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione (PubChem CID 100885751) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
PubChem CID100885751
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
SMILESC[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@H]3CCCC[C@H]32)C1=O
InChIInChI=1S/C25H29N3O3/c1-25(20-13-6-10-17-8-2-4-12-19(17)20)23(30)28(24(31)26-25)16-22(29)27-15-7-11-18-9-3-5-14-21(18)27/h2,4,6,8,10,12-13,18,21H,3,5,7,9,11,14-16H2,1H3,(H,26,31)/t18-,21-,25-/m1/s1
InChIKeyVRMDBXIWIXSHAE-IOZGHAEBSA-N
XLogP3.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione (CID 100885751) is (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione is C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@H]3CCCC[C@H]32)C1=O.
What is the InChIKey of (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
The InChIKey is VRMDBXIWIXSHAE-IOZGHAEBSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-25(20-13-6-10-17-8-2-4-12-19(17)20)23(30)28(24(31)26-25)16-22(29)27-15-7-11-18-9-3-5-14-21(18)27/h2,4,6,8,10,12-13,18,21H,3,5,7,9,11,14-16H2,1H3,(H,26,31)/t18-,21-,25-/m1/s1.
What are the key properties of (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
(5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione has a molecular weight of 419.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione is sourced from PubChem (CID 100885751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).