5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

C21H23N3O2 — CID 135745771

IUPAC5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESCCN1CCc2c(-c3cc(C)cc(C)c3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C21H23N3O2/c1-4-24-6-5-15-16(14-8-12(2)7-13(3)9-14)10-17-19(18(15)11-24)22-21(25)20(17)23-26/h7-10,22,25H,4-6,11H2,1-3H3
InChIKeyNSHQQGISDIFYAX-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.93
Rot. Bonds3

About 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (PubChem CID 135745771) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
PubChem CID135745771
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESCCN1CCc2c(-c3cc(C)cc(C)c3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C21H23N3O2/c1-4-24-6-5-15-16(14-8-12(2)7-13(3)9-14)10-17-19(18(15)11-24)22-21(25)20(17)23-26/h7-10,22,25H,4-6,11H2,1-3H3
InChIKeyNSHQQGISDIFYAX-UHFFFAOYSA-N
XLogP4.93
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The IUPAC name of 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (CID 135745771) is 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The canonical SMILES for 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is CCN1CCc2c(-c3cc(C)cc(C)c3)cc3c(N=O)c(O)[nH]c3c2C1.
What is the InChIKey of 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The InChIKey is NSHQQGISDIFYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-24-6-5-15-16(14-8-12(2)7-13(3)9-14)10-17-19(18(15)11-24)22-21(25)20(17)23-26/h7-10,22,25H,4-6,11H2,1-3H3.
What are the key properties of 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol has a molecular weight of 349.43 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-8-ethyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is sourced from PubChem (CID 135745771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).