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

C18H32N4 — CID 56898570

IUPAC1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCC(C)n1cc(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)cn1
InChIInChI=1S/C18H32N4/c1-15(2)22-13-16(11-19-22)12-20(3)14-17-7-6-10-21-9-5-4-8-18(17)21/h11,13,15,17-18H,4-10,12,14H2,1-3H3/t17-,18+/m0/s1
InChIKeyRDBSQXTVMWZUHV-ZWKOTPCHSA-N
MW304.48 g/mol
LogP3.16
Rot. Bonds5

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

1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine (PubChem CID 56898570) has the molecular formula C18H32N4 and a molecular weight of 304.48 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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)methyl]methanamine
PubChem CID56898570
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCC(C)n1cc(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)cn1
InChIInChI=1S/C18H32N4/c1-15(2)22-13-16(11-19-22)12-20(3)14-17-7-6-10-21-9-5-4-8-18(17)21/h11,13,15,17-18H,4-10,12,14H2,1-3H3/t17-,18+/m0/s1
InChIKeyRDBSQXTVMWZUHV-ZWKOTPCHSA-N
XLogP3.16
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.16
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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)methyl]methanamine (CID 56898570) is 1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)methyl]methanamine is CC(C)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-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The InChIKey is RDBSQXTVMWZUHV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H32N4/c1-15(2)22-13-16(11-19-22)12-20(3)14-17-7-6-10-21-9-5-4-8-18(17)21/h11,13,15,17-18H,4-10,12,14H2,1-3H3/t17-,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-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine has a molecular weight of 304.48 g/mol, XLogP of 3.16, 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-propan-2-ylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 56898570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).