1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine

C21H30N4 — CID 46986730

IUPAC1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine
SMILESCN(Cc1ccccc1-n1cccn1)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C21H30N4/c1-23(16-18-9-6-14-24-13-5-4-10-20(18)24)17-19-8-2-3-11-21(19)25-15-7-12-22-25/h2-3,7-8,11-12,15,18,20H,4-6,9-10,13-14,16-17H2,1H3/t18-,20+/m0/s1
InChIKeySRYDHSUQMLZQGY-AZUAARDMSA-N
MW338.50 g/mol
LogP3.57
Rot. Bonds5

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

1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine (PubChem CID 46986730) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine
PubChem CID46986730
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine
SMILESCN(Cc1ccccc1-n1cccn1)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C21H30N4/c1-23(16-18-9-6-14-24-13-5-4-10-20(18)24)17-19-8-2-3-11-21(19)25-15-7-12-22-25/h2-3,7-8,11-12,15,18,20H,4-6,9-10,13-14,16-17H2,1H3/t18-,20+/m0/s1
InChIKeySRYDHSUQMLZQGY-AZUAARDMSA-N
XLogP3.57
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine?
The IUPAC name of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine (CID 46986730) is 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine?
The canonical SMILES for 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine is CN(Cc1ccccc1-n1cccn1)C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine?
The InChIKey is SRYDHSUQMLZQGY-AZUAARDMSA-N. The full InChI is InChI=1S/C21H30N4/c1-23(16-18-9-6-14-24-13-5-4-10-20(18)24)17-19-8-2-3-11-21(19)25-15-7-12-22-25/h2-3,7-8,11-12,15,18,20H,4-6,9-10,13-14,16-17H2,1H3/t18-,20+/m0/s1.
What are the key properties of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine?
1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine has a molecular weight of 338.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]methanamine is sourced from PubChem (CID 46986730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).