3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

C22H26FN5S — CID 163639299

IUPAC3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESCN(C)SN1CCC(Nc2cc(C3C=C(C#N)C(F)=CC3)cc3c2=CNCC=3)C1
InChIInChI=1S/C22H26FN5S/c1-27(2)29-28-8-6-19(14-28)26-22-11-17(10-16-5-7-25-13-20(16)22)15-3-4-21(23)18(9-15)12-24/h4-5,9-11,13,15,19,25-26H,3,6-8,14H2,1-2H3
InChIKeyICUVBXZJFGZKRD-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.21
Rot. Bonds5

About 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 163639299) has the molecular formula C22H26FN5S and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
PubChem CID163639299
Molecular FormulaC22H26FN5S
Molecular Weight411.55 g/mol
Exact Mass411.19
IUPAC Name3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESCN(C)SN1CCC(Nc2cc(C3C=C(C#N)C(F)=CC3)cc3c2=CNCC=3)C1
InChIInChI=1S/C22H26FN5S/c1-27(2)29-28-8-6-19(14-28)26-22-11-17(10-16-5-7-25-13-20(16)22)15-3-4-21(23)18(9-15)12-24/h4-5,9-11,13,15,19,25-26H,3,6-8,14H2,1-2H3
InChIKeyICUVBXZJFGZKRD-UHFFFAOYSA-N
XLogP2.21
TPSA54.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[8-(Azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 70903802
[3-[[6-(3-Cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium
CID 163639298
3-[7-(1-aminopentan-3-ylamino)-2,7a-dihydro-1H-isoindol-5-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 163929692
6-Fluoro-3-[5-(pyrrolidin-3-ylamino)-7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 164175426

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (CID 163639299) is 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is CN(C)SN1CCC(Nc2cc(C3C=C(C#N)C(F)=CC3)cc3c2=CNCC=3)C1.
What is the InChIKey of 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is ICUVBXZJFGZKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5S/c1-27(2)29-28-8-6-19(14-28)26-22-11-17(10-16-5-7-25-13-20(16)22)15-3-4-21(23)18(9-15)12-24/h4-5,9-11,13,15,19,25-26H,3,6-8,14H2,1-2H3.
What are the key properties of 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 411.55 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 163639299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).