N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride

C21H30Cl2N4S — CID 53392451

IUPACN'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN1CCC[C@@H]1CCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C21H28N4S.2ClH/c1-24-11-3-6-18(24)10-13-25-12-2-5-16-15-17(8-9-19(16)25)23-21(22)20-7-4-14-26-20;;/h4,7-9,14-15,18H,2-3,5-6,10-13H2,1H3,(H2,22,23);2*1H/t18-;;/m1../s1
InChIKeyFDNWQXLEXJHDHG-JPKZNVRTSA-N
MW441.47 g/mol
LogP4.87
Rot. Bonds5

About N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 53392451) has the molecular formula C21H30Cl2N4S and a molecular weight of 441.47 g/mol. Its IUPAC name is N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID53392451
Molecular FormulaC21H30Cl2N4S
Molecular Weight441.47 g/mol
Exact Mass440.16
IUPAC NameN'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN1CCC[C@@H]1CCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C21H28N4S.2ClH/c1-24-11-3-6-18(24)10-13-25-12-2-5-16-15-17(8-9-19(16)25)23-21(22)20-7-4-14-26-20;;/h4,7-9,14-15,18H,2-3,5-6,10-13H2,1H3,(H2,22,23);2*1H/t18-;;/m1../s1
InChIKeyFDNWQXLEXJHDHG-JPKZNVRTSA-N
XLogP4.87
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride (CID 53392451) is N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride is CN1CCC[C@@H]1CCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl.
What is the InChIKey of N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is FDNWQXLEXJHDHG-JPKZNVRTSA-N. The full InChI is InChI=1S/C21H28N4S.2ClH/c1-24-11-3-6-18(24)10-13-25-12-2-5-16-15-17(8-9-19(16)25)23-21(22)20-7-4-14-26-20;;/h4,7-9,14-15,18H,2-3,5-6,10-13H2,1H3,(H2,22,23);2*1H/t18-;;/m1../s1.
What are the key properties of N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 441.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 53392451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).