1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine

C19H28N4S — CID 56894182

IUPAC1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine
SMILESCN(Cc1cc(-c2cccs2)n[nH]1)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C19H28N4S/c1-22(13-15-6-4-10-23-9-3-2-7-18(15)23)14-16-12-17(21-20-16)19-8-5-11-24-19/h5,8,11-12,15,18H,2-4,6-7,9-10,13-14H2,1H3,(H,20,21)/t15-,18+/m0/s1
InChIKeyZQJSULCYULMYOQ-MAUKXSAKSA-N
MW344.53 g/mol
LogP3.83
Rot. Bonds5

About 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine

1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine (PubChem CID 56894182) has the molecular formula C19H28N4S and a molecular weight of 344.53 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-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine
PubChem CID56894182
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine
SMILESCN(Cc1cc(-c2cccs2)n[nH]1)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C19H28N4S/c1-22(13-15-6-4-10-23-9-3-2-7-18(15)23)14-16-12-17(21-20-16)19-8-5-11-24-19/h5,8,11-12,15,18H,2-4,6-7,9-10,13-14H2,1H3,(H,20,21)/t15-,18+/m0/s1
InChIKeyZQJSULCYULMYOQ-MAUKXSAKSA-N
XLogP3.83
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)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-[(3-thiophen-2-yl-1H-pyrazol-5-yl)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-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine (CID 56894182) is 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)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-[(3-thiophen-2-yl-1H-pyrazol-5-yl)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-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine is CN(Cc1cc(-c2cccs2)n[nH]1)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-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine?
The InChIKey is ZQJSULCYULMYOQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H28N4S/c1-22(13-15-6-4-10-23-9-3-2-7-18(15)23)14-16-12-17(21-20-16)19-8-5-11-24-19/h5,8,11-12,15,18H,2-4,6-7,9-10,13-14H2,1H3,(H,20,21)/t15-,18+/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-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine?
1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine has a molecular weight of 344.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 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-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine is sourced from PubChem (CID 56894182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).