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

C23H40N4O2 — CID 126418541

IUPACN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide
SMILESCOCCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1cc(CCC(C)C)[nH]n1
InChIInChI=1S/C23H40N4O2/c1-18(2)10-11-20-16-21(25-24-20)23(28)27(14-7-15-29-3)17-19-8-6-13-26-12-5-4-9-22(19)26/h16,18-19,22H,4-15,17H2,1-3H3,(H,24,25)/t19-,22+/m1/s1
InChIKeyRNSYTVZHTBTVMV-KNQAVFIVSA-N
MW404.60 g/mol
LogP3.74
Rot. Bonds10

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

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide (PubChem CID 126418541) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide
PubChem CID126418541
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide
SMILESCOCCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1cc(CCC(C)C)[nH]n1
InChIInChI=1S/C23H40N4O2/c1-18(2)10-11-20-16-21(25-24-20)23(28)27(14-7-15-29-3)17-19-8-6-13-26-12-5-4-9-22(19)26/h16,18-19,22H,4-15,17H2,1-3H3,(H,24,25)/t19-,22+/m1/s1
InChIKeyRNSYTVZHTBTVMV-KNQAVFIVSA-N
XLogP3.74
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(furan-2-yl)-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide
CID 126418394
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-5-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-4-carboxamide
CID 163092423
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 122169759
(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide
CID 122169824
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 126418110
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-1-propan-2-ylpyrazole-4-carboxamide
CID 125428031
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 122169820
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-thiophen-3-yl-1H-pyrazole-5-carboxamide
CID 126417414
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 126417368
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(1,3-benzodioxol-5-yloxy)-N-(3-methoxypropyl)acetamide
CID 126418152
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137169804

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide (CID 126418541) is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide is COCCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1cc(CCC(C)C)[nH]n1.
What is the InChIKey of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide?
The InChIKey is RNSYTVZHTBTVMV-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-18(2)10-11-20-16-21(25-24-20)23(28)27(14-7-15-29-3)17-19-8-6-13-26-12-5-4-9-22(19)26/h16,18-19,22H,4-15,17H2,1-3H3,(H,24,25)/t19-,22+/m1/s1.
What are the key properties of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide?
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide has a molecular weight of 404.60 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-5-(3-methylbutyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 126418541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).