N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide

C25H36N4O3 — CID 126417715

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide
SMILESCC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1
InChIInChI=1S/C25H36N4O3/c1-17(2)18-9-11-20(12-10-18)29-24(31)21(26-25(29)32)15-23(30)27(3)16-19-7-6-14-28-13-5-4-8-22(19)28/h9-12,17,19,21-22H,4-8,13-16H2,1-3H3,(H,26,32)/t19-,21+,22+/m0/s1
InChIKeyCNERGUVGRNBIAY-KSEOMHKRSA-N
MW440.59 g/mol
LogP3.35
Rot. Bonds6

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide (PubChem CID 126417715) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide
PubChem CID126417715
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide
SMILESCC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1
InChIInChI=1S/C25H36N4O3/c1-17(2)18-9-11-20(12-10-18)29-24(31)21(26-25(29)32)15-23(30)27(3)16-19-7-6-14-28-13-5-4-8-22(19)28/h9-12,17,19,21-22H,4-8,13-16H2,1-3H3,(H,26,32)/t19-,21+,22+/m0/s1
InChIKeyCNERGUVGRNBIAY-KSEOMHKRSA-N
XLogP3.35
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide (CID 126417715) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide is CC(C)c1ccc(N2C(=O)N[C@H](CC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide?
The InChIKey is CNERGUVGRNBIAY-KSEOMHKRSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-17(2)18-9-11-20(12-10-18)29-24(31)21(26-25(29)32)15-23(30)27(3)16-19-7-6-14-28-13-5-4-8-22(19)28/h9-12,17,19,21-22H,4-8,13-16H2,1-3H3,(H,26,32)/t19-,21+,22+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide has a molecular weight of 440.59 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 126417715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).