6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

C22H28FN4+ — CID 163867619

IUPAC6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESC=C(C)C(F)C1=[N+]=CC(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C1
InChIInChI=1S/C22H28FN4/c1-14(2)22(23)21-11-17(12-26-21)16-9-15-3-6-25-13-19(15)20(10-16)27-18-4-7-24-8-5-18/h3,9-10,12-13,17-18,22,24-25,27H,1,4-8,11H2,2H3/q+1
InChIKeyPIAHSRKPHBKGOT-UHFFFAOYSA-N
MW367.49 g/mol
LogP0.95
Rot. Bonds5

About 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (PubChem CID 163867619) has the molecular formula C22H28FN4+ and a molecular weight of 367.49 g/mol. Its IUPAC name is 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.

Molecular Properties

Compound Name6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
PubChem CID163867619
Molecular FormulaC22H28FN4+
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESC=C(C)C(F)C1=[N+]=CC(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C1
InChIInChI=1S/C22H28FN4/c1-14(2)22(23)21-11-17(12-26-21)16-9-15-3-6-25-13-19(15)20(10-16)27-18-4-7-24-8-5-18/h3,9-10,12-13,17-18,22,24-25,27H,1,4-8,11H2,2H3/q+1
InChIKeyPIAHSRKPHBKGOT-UHFFFAOYSA-N
XLogP0.95
TPSA50.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-[6-(difluoromethyl)-3,4-dihydropyridin-4-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 70903858
6-[5-(fluoromethyl)-2,3-dihydropyridin-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 70904122
6-[6-(difluoromethyl)-3,4-dihydropyridin-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 70904129
N-[(5Z,6E)-6-(aminomethylidene)-3-[6-(difluoromethyl)-3,4-dihydropyridin-4-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085330
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-ethyl-5-fluoro-2,3-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085515
6-(4-fluoro-3,4-dimethyl-3H-pyridin-5-yl)-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 143968035
2-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-4-N-piperidin-4-yl-4a,8a-dihydro-1,7-naphthyridine-4,6-diamine
CID 163826234
[4-[[5-(4-Amino-3-fluorocyclohexa-2,4-dien-1-yl)-4,5-dihydroindol-1-ium-7-yl]amino]piperidin-1-yl]-ethylsulfanium
CID 164024163
(8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine
CID 173518247
1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine
CID 153383620
5-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-N-(1-ethylsulfanylpiperidin-4-yl)-4,5-dihydroindol-1-ium-7-amine
CID 164024164
6-[(Z)-2-amino-6-methylhept-2-en-4-yl]-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine
CID 70903809

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The IUPAC name of 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (CID 163867619) is 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.
What is the SMILES notation for 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The canonical SMILES for 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is C=C(C)C(F)C1=[N+]=CC(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C1.
What is the InChIKey of 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The InChIKey is PIAHSRKPHBKGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN4/c1-14(2)22(23)21-11-17(12-26-21)16-9-15-3-6-25-13-19(15)20(10-16)27-18-4-7-24-8-5-18/h3,9-10,12-13,17-18,22,24-25,27H,1,4-8,11H2,2H3/q+1.
What are the key properties of 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine has a molecular weight of 367.49 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is sourced from PubChem (CID 163867619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).