2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one

C21H27BrN2OS — CID 57278333

IUPAC2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1C)CCN(CCC(C)(N)CCc1ccc(Br)s1)C2=O
InChIInChI=1S/C21H27BrN2OS/c1-14-4-6-18-17(15(14)2)9-12-24(20(18)25)13-11-21(3,23)10-8-16-5-7-19(22)26-16/h4-7H,8-13,23H2,1-3H3
InChIKeyTXYVIUOXPJPDAO-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.87
Rot. Bonds6

About 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one

2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one (PubChem CID 57278333) has the molecular formula C21H27BrN2OS and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
PubChem CID57278333
Molecular FormulaC21H27BrN2OS
Molecular Weight435.43 g/mol
Exact Mass434.10
IUPAC Name2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1C)CCN(CCC(C)(N)CCc1ccc(Br)s1)C2=O
InChIInChI=1S/C21H27BrN2OS/c1-14-4-6-18-17(15(14)2)9-12-24(20(18)25)13-11-21(3,23)10-8-16-5-7-19(22)26-16/h4-7H,8-13,23H2,1-3H3
InChIKeyTXYVIUOXPJPDAO-UHFFFAOYSA-N
XLogP4.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one (CID 57278333) is 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one is Cc1ccc2c(c1C)CCN(CCC(C)(N)CCc1ccc(Br)s1)C2=O.
What is the InChIKey of 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is TXYVIUOXPJPDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2OS/c1-14-4-6-18-17(15(14)2)9-12-24(20(18)25)13-11-21(3,23)10-8-16-5-7-19(22)26-16/h4-7H,8-13,23H2,1-3H3.
What are the key properties of 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 435.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(5-bromothiophen-2-yl)-3-methylpentyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 57278333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).