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

C22H32N4 — CID 46987532

IUPAC1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine
SMILESCc1ccccc1-n1cc(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)cn1
InChIInChI=1S/C22H32N4/c1-18-8-3-4-10-21(18)26-16-19(14-23-26)15-24(2)17-20-9-7-13-25-12-6-5-11-22(20)25/h3-4,8,10,14,16,20,22H,5-7,9,11-13,15,17H2,1-2H3/t20-,22+/m0/s1
InChIKeyCHFAHCRPGWEETL-RBBKRZOGSA-N
MW352.53 g/mol
LogP3.88
Rot. Bonds5

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

1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine (PubChem CID 46987532) has the molecular formula C22H32N4 and a molecular weight of 352.53 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-[[1-(2-methylphenyl)pyrazol-4-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-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine
PubChem CID46987532
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine
SMILESCc1ccccc1-n1cc(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)cn1
InChIInChI=1S/C22H32N4/c1-18-8-3-4-10-21(18)26-16-19(14-23-26)15-24(2)17-20-9-7-13-25-12-6-5-11-22(20)25/h3-4,8,10,14,16,20,22H,5-7,9,11-13,15,17H2,1-2H3/t20-,22+/m0/s1
InChIKeyCHFAHCRPGWEETL-RBBKRZOGSA-N
XLogP3.88
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.88
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-[[1-(2-methylphenyl)pyrazol-4-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-[[1-(2-methylphenyl)pyrazol-4-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-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine (CID 46987532) is 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-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-[[1-(2-methylphenyl)pyrazol-4-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-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine is Cc1ccccc1-n1cc(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)cn1.
What is the InChIKey of 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine?
The InChIKey is CHFAHCRPGWEETL-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H32N4/c1-18-8-3-4-10-21(18)26-16-19(14-23-26)15-24(2)17-20-9-7-13-25-12-6-5-11-22(20)25/h3-4,8,10,14,16,20,22H,5-7,9,11-13,15,17H2,1-2H3/t20-,22+/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-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine?
1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine has a molecular weight of 352.53 g/mol, XLogP of 3.88, 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-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine is sourced from PubChem (CID 46987532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).