4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H29N4O+ — CID 7829997

IUPAC4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/[C@H]2CCC[NH+]3CCCC[C@@H]23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H28N4O/c1-16-20(21(26)25(23(16)2)18-10-4-3-5-11-18)22-15-17-9-8-14-24-13-7-6-12-19(17)24/h3-5,10-11,15,17,19H,6-9,12-14H2,1-2H3/p+1/b22-15+/t17-,19+/m1/s1
InChIKeySEXYFKGWMWZYHK-WWDYBTCKSA-O
MW353.49 g/mol
LogP2.03
Rot. Bonds3

About 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 7829997) has the molecular formula C21H29N4O+ and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID7829997
Molecular FormulaC21H29N4O+
Molecular Weight353.49 g/mol
Exact Mass353.23
IUPAC Name4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/[C@H]2CCC[NH+]3CCCC[C@@H]23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H28N4O/c1-16-20(21(26)25(23(16)2)18-10-4-3-5-11-18)22-15-17-9-8-14-24-13-7-6-12-19(17)24/h3-5,10-11,15,17,19H,6-9,12-14H2,1-2H3/p+1/b22-15+/t17-,19+/m1/s1
InChIKeySEXYFKGWMWZYHK-WWDYBTCKSA-O
XLogP2.03
TPSA43.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 7829997) is 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/[C@H]2CCC[NH+]3CCCC[C@@H]23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is SEXYFKGWMWZYHK-WWDYBTCKSA-O. The full InChI is InChI=1S/C21H28N4O/c1-16-20(21(26)25(23(16)2)18-10-4-3-5-11-18)22-15-17-9-8-14-24-13-7-6-12-19(17)24/h3-5,10-11,15,17,19H,6-9,12-14H2,1-2H3/p+1/b22-15+/t17-,19+/m1/s1.
What are the key properties of 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 353.49 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 7829997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).