2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one

C21H27BrN2OS — CID 19897636

IUPAC2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1C)CCN(CCCN(C)CCc1ccc(Br)s1)C2=O
InChIInChI=1S/C21H27BrN2OS/c1-15-5-7-19-18(16(15)2)10-14-24(21(19)25)12-4-11-23(3)13-9-17-6-8-20(22)26-17/h5-8H,4,9-14H2,1-3H3
InChIKeySZURFODYQKWFAH-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.69
Rot. Bonds7

About 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one

2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one (PubChem CID 19897636) has the molecular formula C21H27BrN2OS and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
PubChem CID19897636
Molecular FormulaC21H27BrN2OS
Molecular Weight435.43 g/mol
Exact Mass434.10
IUPAC Name2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1C)CCN(CCCN(C)CCc1ccc(Br)s1)C2=O
InChIInChI=1S/C21H27BrN2OS/c1-15-5-7-19-18(16(15)2)10-14-24(21(19)25)12-4-11-23(3)13-9-17-6-8-20(22)26-17/h5-8H,4,9-14H2,1-3H3
InChIKeySZURFODYQKWFAH-UHFFFAOYSA-N
XLogP4.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one (CID 19897636) is 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one is Cc1ccc2c(c1C)CCN(CCCN(C)CCc1ccc(Br)s1)C2=O.
What is the InChIKey of 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SZURFODYQKWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2OS/c1-15-5-7-19-18(16(15)2)10-14-24(21(19)25)12-4-11-23(3)13-9-17-6-8-20(22)26-17/h5-8H,4,9-14H2,1-3H3.
What are the key properties of 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 435.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19897636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).