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

C21H30N4O3 — CID 126418394

IUPACN-[[(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
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C21H30N4O3/c1-27-13-11-25(15-16-6-4-10-24-9-3-2-7-19(16)24)21(26)18-14-17(22-23-18)20-8-5-12-28-20/h5,8,12,14,16,19H,2-4,6-7,9-11,13,15H2,1H3,(H,22,23)/t16-,19+/m0/s1
InChIKeyWRVCFCAGGBWLAG-QFBILLFUSA-N
MW386.50 g/mol
LogP3.02
Rot. Bonds7

About 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

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 (PubChem CID 126418394) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID126418394
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[[(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
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C21H30N4O3/c1-27-13-11-25(15-16-6-4-10-24-9-3-2-7-19(16)24)21(26)18-14-17(22-23-18)20-8-5-12-28-20/h5,8,12,14,16,19H,2-4,6-7,9-11,13,15H2,1H3,(H,22,23)/t16-,19+/m0/s1
InChIKeyWRVCFCAGGBWLAG-QFBILLFUSA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 99732094
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-[[(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-[[(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-[[(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
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 122169947
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-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(2-chlorophenyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 125430390
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129461467
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-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-methyl-2-pyrrol-1-ylbutanamide
CID 163091672
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 126417552

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]-5-(furan-2-yl)-N-(2-methoxyethyl)-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]-5-(furan-2-yl)-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide (CID 126418394) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(-c2ccco2)[nH]n1.
What is the InChIKey of 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?
The InChIKey is WRVCFCAGGBWLAG-QFBILLFUSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-27-13-11-25(15-16-6-4-10-24-9-3-2-7-19(16)24)21(26)18-14-17(22-23-18)20-8-5-12-28-20/h5,8,12,14,16,19H,2-4,6-7,9-11,13,15H2,1H3,(H,22,23)/t16-,19+/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]-5-(furan-2-yl)-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide?
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 has a molecular weight of 386.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-5-(furan-2-yl)-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 126418394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).