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

C22H30N4O2 — CID 100905771

IUPACN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c2C)cc1
InChIInChI=1S/C22H30N4O2/c1-16-20(15-24-26(16)18-8-10-19(28-2)11-9-18)22(27)23-14-17-6-5-13-25-12-4-3-7-21(17)25/h8-11,15,17,21H,3-7,12-14H2,1-2H3,(H,23,27)/t17-,21+/m1/s1
InChIKeyVFDCJOLMWUQVJV-UTKZUKDTSA-N
MW382.51 g/mol
LogP3.18
Rot. Bonds5

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

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 100905771) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
PubChem CID100905771
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c2C)cc1
InChIInChI=1S/C22H30N4O2/c1-16-20(15-24-26(16)18-8-10-19(28-2)11-9-18)22(27)23-14-17-6-5-13-25-12-4-3-7-21(17)25/h8-11,15,17,21H,3-7,12-14H2,1-2H3,(H,23,27)/t17-,21+/m1/s1
InChIKeyVFDCJOLMWUQVJV-UTKZUKDTSA-N
XLogP3.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91636886
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
CID 26316917
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-1-methylindole-3-carboxamide
CID 125413823
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 162844227
trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732361
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 125402338
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 125387938
1-(4-methoxyphenyl)-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 42818182
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 100906182
1-(4-methoxyphenyl)-5-methyl-N-[2-(2-methylphenyl)ethyl]pyrazole-4-carboxamide
CID 91528734
N-[2-(4-chlorophenyl)ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91440664
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 163091626

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]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide (CID 100905771) is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c2C)cc1.
What is the InChIKey of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is VFDCJOLMWUQVJV-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-20(15-24-26(16)18-8-10-19(28-2)11-9-18)22(27)23-14-17-6-5-13-25-12-4-3-7-21(17)25/h8-11,15,17,21H,3-7,12-14H2,1-2H3,(H,23,27)/t17-,21+/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]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide?
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 100905771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).