N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide

C21H30N4O4 — CID 126417884

IUPACN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O
InChIInChI=1S/C21H30N4O4/c1-23(13-15-6-4-10-24-9-3-2-8-18(15)24)19(26)12-17-20(27)25(21(28)22-17)14-16-7-5-11-29-16/h5,7,11,15,17-18H,2-4,6,8-10,12-14H2,1H3,(H,22,28)/t15-,17-,18-/m0/s1
InChIKeyFUCAKXSWTSBMKR-SZMVWBNQSA-N
MW402.50 g/mol
LogP1.81
Rot. Bonds6

About N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide (PubChem CID 126417884) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide
PubChem CID126417884
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O
InChIInChI=1S/C21H30N4O4/c1-23(13-15-6-4-10-24-9-3-2-8-18(15)24)19(26)12-17-20(27)25(21(28)22-17)14-16-7-5-11-29-16/h5,7,11,15,17-18H,2-4,6,8-10,12-14H2,1H3,(H,22,28)/t15-,17-,18-/m0/s1
InChIKeyFUCAKXSWTSBMKR-SZMVWBNQSA-N
XLogP1.81
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide with MolForge

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Related Compounds

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-methylacetamide
CID 126418710
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
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methylpropanamide
CID 122169799
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
CID 126418775
(5R)-3-(furan-2-ylmethyl)-5-(2-oxo-2-thiomorpholin-4-ylethyl)imidazolidine-2,4-dione
CID 124863015
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91639556
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-methylpropanamide
CID 126418452
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(2,5-dioxo-1-phenylimidazolidin-4-yl)-N-(2-methoxyethyl)acetamide
CID 122169973
N-[2-(furan-2-yl)ethyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91639661
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
CID 126418103
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 129490807
(5S)-5-[3-[(1S,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(furan-2-ylmethyl)imidazolidine-2,4-dione
CID 125430152

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide (CID 126417884) is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide is CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O.
What is the InChIKey of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide?
The InChIKey is FUCAKXSWTSBMKR-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-23(13-15-6-4-10-24-9-3-2-8-18(15)24)19(26)12-17-20(27)25(21(28)22-17)14-16-7-5-11-29-16/h5,7,11,15,17-18H,2-4,6,8-10,12-14H2,1H3,(H,22,28)/t15-,17-,18-/m0/s1.
What are the key properties of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide?
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide has a molecular weight of 402.50 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 126417884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).