2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine

C22H31ClN4 — CID 42160252

IUPAC2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine
SMILESCn1cc(CNCC[C@@H]2CCCN3CCCC[C@H]23)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H31ClN4/c1-26-16-19(22(25-26)18-6-4-8-20(23)14-18)15-24-11-10-17-7-5-13-27-12-3-2-9-21(17)27/h4,6,8,14,16-17,21,24H,2-3,5,7,9-13,15H2,1H3/t17-,21+/m0/s1
InChIKeyBUZUTCVGFIUBQF-LAUBAEHRSA-N
MW386.97 g/mol
LogP4.48
Rot. Bonds6

About 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine

2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine (PubChem CID 42160252) has the molecular formula C22H31ClN4 and a molecular weight of 386.97 g/mol. Its IUPAC name is 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine
PubChem CID42160252
Molecular FormulaC22H31ClN4
Molecular Weight386.97 g/mol
Exact Mass386.22
IUPAC Name2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine
SMILESCn1cc(CNCC[C@@H]2CCCN3CCCC[C@H]23)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H31ClN4/c1-26-16-19(22(25-26)18-6-4-8-20(23)14-18)15-24-11-10-17-7-5-13-27-12-3-2-9-21(17)27/h4,6,8,14,16-17,21,24H,2-3,5,7,9-13,15H2,1H3/t17-,21+/m0/s1
InChIKeyBUZUTCVGFIUBQF-LAUBAEHRSA-N
XLogP4.48
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine (CID 42160252) is 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine is Cn1cc(CNCC[C@@H]2CCCN3CCCC[C@H]23)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine?
The InChIKey is BUZUTCVGFIUBQF-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H31ClN4/c1-26-16-19(22(25-26)18-6-4-8-20(23)14-18)15-24-11-10-17-7-5-13-27-12-3-2-9-21(17)27/h4,6,8,14,16-17,21,24H,2-3,5,7,9-13,15H2,1H3/t17-,21+/m0/s1.
What are the key properties of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine?
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine has a molecular weight of 386.97 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 42160252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).