2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid

C23H32N4O6 — CID 154921563

IUPAC2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid
SMILESNC(=O)COc1ccc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)cc1.O=CO.O=CO
InChIInChI=1S/C21H28N4O2.2CH2O2/c22-20(26)15-27-18-8-6-16(7-9-18)21-23-10-13-25(21)14-17-4-3-12-24-11-2-1-5-19(17)24;2*2-1-3/h6-10,13,17,19H,1-5,11-12,14-15H2,(H2,22,26);2*1H,(H,2,3)/t17-,19+;;/m0../s1
InChIKeyHGGWRFQPKVSTHM-UKWJXJBFSA-N
MW460.53 g/mol
LogP2.08
Rot. Bonds6

About 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid

2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid (PubChem CID 154921563) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid.

Molecular Properties

Compound Name2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid
PubChem CID154921563
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid
SMILESNC(=O)COc1ccc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)cc1.O=CO.O=CO
InChIInChI=1S/C21H28N4O2.2CH2O2/c22-20(26)15-27-18-8-6-16(7-9-18)21-23-10-13-25(21)14-17-4-3-12-24-11-2-1-5-19(17)24;2*2-1-3/h6-10,13,17,19H,1-5,11-12,14-15H2,(H2,22,26);2*1H,(H,2,3)/t17-,19+;;/m0../s1
InChIKeyHGGWRFQPKVSTHM-UKWJXJBFSA-N
XLogP2.08
TPSA147.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid with MolForge

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Related Compounds

(1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid
CID 154922649
3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid
CID 154564918
2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)oxyacetamide
CID 112672836
4-[1-(cyclobutylmethyl)imidazol-2-yl]aniline
CID 65458282
1-[[(1R)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]pyrrolidine-2,5-dione
CID 91752858
4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde
CID 11917394
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]acetic acid
CID 131186064
N-[2-(aminomethyl)cyclohexyl]-4-(2-amino-2-oxoethoxy)benzamide;hydrochloride
CID 119609783
2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide
CID 53304819
(1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 146042410
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 90493104

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid?
The IUPAC name of 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid (CID 154921563) is 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid.
What is the SMILES notation for 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid?
The canonical SMILES for 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid is NC(=O)COc1ccc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)cc1.O=CO.O=CO.
What is the InChIKey of 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid?
The InChIKey is HGGWRFQPKVSTHM-UKWJXJBFSA-N. The full InChI is InChI=1S/C21H28N4O2.2CH2O2/c22-20(26)15-27-18-8-6-16(7-9-18)21-23-10-13-25(21)14-17-4-3-12-24-11-2-1-5-19(17)24;2*2-1-3/h6-10,13,17,19H,1-5,11-12,14-15H2,(H2,22,26);2*1H,(H,2,3)/t17-,19+;;/m0../s1.
What are the key properties of 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid?
2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid has a molecular weight of 460.53 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid is sourced from PubChem (CID 154921563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).