[2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate

C18H27N3O5 — CID 124740392

IUPAC[2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESC[C@@H]1CCN(C(=O)COC(=O)CC[C@@H]2NC(=O)NC2=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C18H27N3O5/c1-11-8-9-21(14-5-3-2-4-12(11)14)15(22)10-26-16(23)7-6-13-17(24)20-18(25)19-13/h11-14H,2-10H2,1H3,(H2,19,20,24,25)/t11-,12-,13+,14-/m1/s1
InChIKeyURNZGWIBBCUDIW-YIYPIFLZSA-N
MW365.43 g/mol
LogP0.94
Rot. Bonds5

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

[2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate (PubChem CID 124740392) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Name[2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
PubChem CID124740392
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name[2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESC[C@@H]1CCN(C(=O)COC(=O)CC[C@@H]2NC(=O)NC2=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C18H27N3O5/c1-11-8-9-21(14-5-3-2-4-12(11)14)15(22)10-26-16(23)7-6-13-17(24)20-18(25)19-13/h11-14H,2-10H2,1H3,(H2,19,20,24,25)/t11-,12-,13+,14-/m1/s1
InChIKeyURNZGWIBBCUDIW-YIYPIFLZSA-N
XLogP0.94
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate?
The IUPAC name of [2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate (CID 124740392) is [2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for [2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate?
The canonical SMILES for [2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate is C[C@@H]1CCN(C(=O)COC(=O)CC[C@@H]2NC(=O)NC2=O)[C@@H]2CCCC[C@H]12.
What is the InChIKey of [2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate?
The InChIKey is URNZGWIBBCUDIW-YIYPIFLZSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-11-8-9-21(14-5-3-2-4-12(11)14)15(22)10-26-16(23)7-6-13-17(24)20-18(25)19-13/h11-14H,2-10H2,1H3,(H2,19,20,24,25)/t11-,12-,13+,14-/m1/s1.
What are the key properties of [2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate?
[2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate has a molecular weight of 365.43 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 124740392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).