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

C24H34N4O3 — CID 91638354

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C24H34N4O3/c29-22(25-17-19-9-6-15-27-14-5-4-10-21(19)27)12-11-20-23(30)28(24(31)26-20)16-13-18-7-2-1-3-8-18/h1-3,7-8,19-21H,4-6,9-17H2,(H,25,29)(H,26,31)/t19-,20-,21+/m0/s1
InChIKeyVXENKVFMDBFXKA-PCCBWWKXSA-N
MW426.56 g/mol
LogP2.31
Rot. Bonds8

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

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide (PubChem CID 91638354) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
PubChem CID91638354
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C24H34N4O3/c29-22(25-17-19-9-6-15-27-14-5-4-10-21(19)27)12-11-20-23(30)28(24(31)26-20)16-13-18-7-2-1-3-8-18/h1-3,7-8,19-21H,4-6,9-17H2,(H,25,29)(H,26,31)/t19-,20-,21+/m0/s1
InChIKeyVXENKVFMDBFXKA-PCCBWWKXSA-N
XLogP2.31
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.31
H-Bond Donors ≤ 52
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]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide with MolForge

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
CID 122714885
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 110209687
3-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 124847936
3-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 91822594
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 163088959
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 123132618
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 124864135
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
3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 91637016
3-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(3-methylbutyl)propanamide
CID 73258555
3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71829558
3-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(2-indol-1-ylethyl)propanamide
CID 75357103

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]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide (CID 91638354) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide is O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide?
The InChIKey is VXENKVFMDBFXKA-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H34N4O3/c29-22(25-17-19-9-6-15-27-14-5-4-10-21(19)27)12-11-20-23(30)28(24(31)26-20)16-13-18-7-2-1-3-8-18/h1-3,7-8,19-21H,4-6,9-17H2,(H,25,29)(H,26,31)/t19-,20-,21+/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]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide has a molecular weight of 426.56 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 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]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide is sourced from PubChem (CID 91638354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).