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

C22H30N4O3 — CID 100906393

IUPACN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)cc1OC
InChIInChI=1S/C22H30N4O3/c1-28-19-9-8-15(12-20(19)29-2)21-17(14-24-25-21)22(27)23-13-16-6-5-11-26-10-4-3-7-18(16)26/h8-9,12,14,16,18H,3-7,10-11,13H2,1-2H3,(H,23,27)(H,24,25)/t16-,18+/m1/s1
InChIKeyYHPWCOWFBXAUTA-AEFFLSMTSA-N
MW398.51 g/mol
LogP3.09
Rot. Bonds6

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

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide (PubChem CID 100906393) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
PubChem CID100906393
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)cc1OC
InChIInChI=1S/C22H30N4O3/c1-28-19-9-8-15(12-20(19)29-2)21-17(14-24-25-21)22(27)23-13-16-6-5-11-26-10-4-3-7-18(16)26/h8-9,12,14,16,18H,3-7,10-11,13H2,1-2H3,(H,23,27)(H,24,25)/t16-,18+/m1/s1
InChIKeyYHPWCOWFBXAUTA-AEFFLSMTSA-N
XLogP3.09
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-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]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 99995885
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 91638168
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 99989836
N-(cyclohexylmethyl)-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 71824298
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methoxy-5-methylsulfonylbenzamide
CID 10523842
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4,7-dimethoxy-1H-indole-2-carboxamide
CID 162960612
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1H-indole-2-carboxamide
CID 91636949
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(dimethylamino)-2-methoxy-5-nitrobenzamide
CID 10500609
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 124861701
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1-methylindole-2-carboxamide
CID 125356402
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)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91636886

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]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide (CID 100906393) is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-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]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide is COc1ccc(-c2[nH]ncc2C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)cc1OC.
What is the InChIKey of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is YHPWCOWFBXAUTA-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-28-19-9-8-15(12-20(19)29-2)21-17(14-24-25-21)22(27)23-13-16-6-5-11-26-10-4-3-7-18(16)26/h8-9,12,14,16,18H,3-7,10-11,13H2,1-2H3,(H,23,27)(H,24,25)/t16-,18+/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]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide?
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 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]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 100906393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).