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

C26H29ClN4O2 — CID 165154382

IUPAC3-[1-(6-chloro-3,4-dihydro-1H-isochromen-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)ccc4c3CCOC4)n2)cc2c1CCN(C)C2
InChIInChI=1S/C26H29ClN4O2/c1-15-10-18(11-19-13-31(3)8-6-20(15)19)23-12-29-25(28)26(30-23)33-16(2)24-21-7-9-32-14-17(21)4-5-22(24)27/h4-5,10-12,16H,6-9,13-14H2,1-3H3,(H2,28,29)
InChIKeyTXUXFVAXDGCNRV-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.89
Rot. Bonds4

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

3-[1-(6-chloro-3,4-dihydro-1H-isochromen-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (PubChem CID 165154382) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 3-[1-(6-chloro-3,4-dihydro-1H-isochromen-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[1-(6-chloro-3,4-dihydro-1H-isochromen-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
PubChem CID165154382
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name3-[1-(6-chloro-3,4-dihydro-1H-isochromen-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)ccc4c3CCOC4)n2)cc2c1CCN(C)C2
InChIInChI=1S/C26H29ClN4O2/c1-15-10-18(11-19-13-31(3)8-6-20(15)19)23-12-29-25(28)26(30-23)33-16(2)24-21-7-9-32-14-17(21)4-5-22(24)27/h4-5,10-12,16H,6-9,13-14H2,1-3H3,(H2,28,29)
InChIKeyTXUXFVAXDGCNRV-UHFFFAOYSA-N
XLogP4.89
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-(6-chloro-3,4-dihydro-1H-isochromen-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-3,4-dihydro-1H-isochromen-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-3,4-dihydro-1H-isochromen-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (CID 165154382) is 3-[1-(6-chloro-3,4-dihydro-1H-isochromen-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-3,4-dihydro-1H-isochromen-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-3,4-dihydro-1H-isochromen-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)ccc4c3CCOC4)n2)cc2c1CCN(C)C2.
What is the InChIKey of 3-[1-(6-chloro-3,4-dihydro-1H-isochromen-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The InChIKey is TXUXFVAXDGCNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-15-10-18(11-19-13-31(3)8-6-20(15)19)23-12-29-25(28)26(30-23)33-16(2)24-21-7-9-32-14-17(21)4-5-22(24)27/h4-5,10-12,16H,6-9,13-14H2,1-3H3,(H2,28,29).
What are the key properties of 3-[1-(6-chloro-3,4-dihydro-1H-isochromen-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
3-[1-(6-chloro-3,4-dihydro-1H-isochromen-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine has a molecular weight of 465.00 g/mol, XLogP of 4.89, 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-3,4-dihydro-1H-isochromen-5-yl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is sourced from PubChem (CID 165154382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).