3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine

C27H32ClN5O — CID 165154502

IUPAC3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
SMILESCc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc4c3CCN(C)C4)n2)cc2c1CCN(C)C2
InChIInChI=1S/C27H32ClN5O/c1-16-11-19(12-20-15-33(4)9-7-21(16)20)24-13-30-26(29)27(31-24)34-17(2)25-22-8-10-32(3)14-18(22)5-6-23(25)28/h5-6,11-13,17H,7-10,14-15H2,1-4H3,(H2,29,30)
InChIKeyIVPXVHQBJCKVEW-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.80
Rot. Bonds4

About 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine

3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (PubChem CID 165154502) has the molecular formula C27H32ClN5O and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
PubChem CID165154502
Molecular FormulaC27H32ClN5O
Molecular Weight478.04 g/mol
Exact Mass477.23
IUPAC Name3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
SMILESCc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc4c3CCN(C)C4)n2)cc2c1CCN(C)C2
InChIInChI=1S/C27H32ClN5O/c1-16-11-19(12-20-15-33(4)9-7-21(16)20)24-13-30-26(29)27(31-24)34-17(2)25-22-8-10-32(3)14-18(22)5-6-23(25)28/h5-6,11-13,17H,7-10,14-15H2,1-4H3,(H2,29,30)
InChIKeyIVPXVHQBJCKVEW-UHFFFAOYSA-N
XLogP4.80
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The IUPAC name of 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (CID 165154502) is 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.
What is the SMILES notation for 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The canonical SMILES for 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is Cc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc4c3CCN(C)C4)n2)cc2c1CCN(C)C2.
What is the InChIKey of 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The InChIKey is IVPXVHQBJCKVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O/c1-16-11-19(12-20-15-33(4)9-7-21(16)20)24-13-30-26(29)27(31-24)34-17(2)25-22-8-10-32(3)14-18(22)5-6-23(25)28/h5-6,11-13,17H,7-10,14-15H2,1-4H3,(H2,29,30).
What are the key properties of 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine has a molecular weight of 478.04 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is sourced from PubChem (CID 165154502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).