N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide

C22H38N4O2 — CID 126418259

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(CC(C)C)[nH]n1
InChIInChI=1S/C22H38N4O2/c1-17(2)14-19-15-20(24-23-19)22(27)26(12-7-13-28-3)16-18-8-6-11-25-10-5-4-9-21(18)25/h15,17-18,21H,4-14,16H2,1-3H3,(H,23,24)/t18-,21+/m0/s1
InChIKeyMJDYLKVEQWCGOC-GHTZIAJQSA-N
MW390.57 g/mol
LogP3.35
Rot. Bonds9

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide (PubChem CID 126418259) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
PubChem CID126418259
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(CC(C)C)[nH]n1
InChIInChI=1S/C22H38N4O2/c1-17(2)14-19-15-20(24-23-19)22(27)26(12-7-13-28-3)16-18-8-6-11-25-10-5-4-9-21(18)25/h15,17-18,21H,4-14,16H2,1-3H3,(H,23,24)/t18-,21+/m0/s1
InChIKeyMJDYLKVEQWCGOC-GHTZIAJQSA-N
XLogP3.35
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide (CID 126418259) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(CC(C)C)[nH]n1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The InChIKey is MJDYLKVEQWCGOC-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-17(2)14-19-15-20(24-23-19)22(27)26(12-7-13-28-3)16-18-8-6-11-25-10-5-4-9-21(18)25/h15,17-18,21H,4-14,16H2,1-3H3,(H,23,24)/t18-,21+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide has a molecular weight of 390.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 126418259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).