(3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium

C18H17N3O — CID 6932699

IUPAC(3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium
SMILESCC1=NN(c2ccccc2)[C@H]2c3ccccc3[N+]([O-])=C(C)[C@H]12
InChIInChI=1S/C18H17N3O/c1-12-17-13(2)21(22)16-11-7-6-10-15(16)18(17)20(19-12)14-8-4-3-5-9-14/h3-11,17-18H,1-2H3/t17-,18-/m0/s1
InChIKeyBWMMOELXELJKRE-ROUUACIJSA-N
MW291.35 g/mol
LogP3.86
Rot. Bonds1

About (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium

(3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium (PubChem CID 6932699) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium.

Molecular Properties

Compound Name(3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium
PubChem CID6932699
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium
SMILESCC1=NN(c2ccccc2)[C@H]2c3ccccc3[N+]([O-])=C(C)[C@H]12
InChIInChI=1S/C18H17N3O/c1-12-17-13(2)21(22)16-11-7-6-10-15(16)18(17)20(19-12)14-8-4-3-5-9-14/h3-11,17-18H,1-2H3/t17-,18-/m0/s1
InChIKeyBWMMOELXELJKRE-ROUUACIJSA-N
XLogP3.86
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium?
The IUPAC name of (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium (CID 6932699) is (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium.
What is the SMILES notation for (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium?
The canonical SMILES for (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium is CC1=NN(c2ccccc2)[C@H]2c3ccccc3[N+]([O-])=C(C)[C@H]12.
What is the InChIKey of (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium?
The InChIKey is BWMMOELXELJKRE-ROUUACIJSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12-17-13(2)21(22)16-11-7-6-10-15(16)18(17)20(19-12)14-8-4-3-5-9-14/h3-11,17-18H,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium?
(3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium has a molecular weight of 291.35 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-3,4-dimethyl-5-oxido-1-phenyl-3a,9b-dihydropyrazolo[4,3-c]quinolin-5-ium is sourced from PubChem (CID 6932699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).