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

C25H27ClN4O2 — CID 165154436

IUPAC3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
SMILESCc1cc(-c2cnc(N)c(OCc3c(Cl)ccc4c3CCOC4)n2)cc2c1CCN(C)C2
InChIInChI=1S/C25H27ClN4O2/c1-15-9-17(10-18-12-30(2)7-5-19(15)18)23-11-28-24(27)25(29-23)32-14-21-20-6-8-31-13-16(20)3-4-22(21)26/h3-4,9-11H,5-8,12-14H2,1-2H3,(H2,27,28)
InChIKeyCQAASDZZIHURPO-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.33
Rot. Bonds4

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

3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (PubChem CID 165154436) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
PubChem CID165154436
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
SMILESCc1cc(-c2cnc(N)c(OCc3c(Cl)ccc4c3CCOC4)n2)cc2c1CCN(C)C2
InChIInChI=1S/C25H27ClN4O2/c1-15-9-17(10-18-12-30(2)7-5-19(15)18)23-11-28-24(27)25(29-23)32-14-21-20-6-8-31-13-16(20)3-4-22(21)26/h3-4,9-11H,5-8,12-14H2,1-2H3,(H2,27,28)
InChIKeyCQAASDZZIHURPO-UHFFFAOYSA-N
XLogP4.33
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-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-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The IUPAC name of 3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (CID 165154436) is 3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.
What is the SMILES notation for 3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The canonical SMILES for 3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is Cc1cc(-c2cnc(N)c(OCc3c(Cl)ccc4c3CCOC4)n2)cc2c1CCN(C)C2.
What is the InChIKey of 3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
The InChIKey is CQAASDZZIHURPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-15-9-17(10-18-12-30(2)7-5-19(15)18)23-11-28-24(27)25(29-23)32-14-21-20-6-8-31-13-16(20)3-4-22(21)26/h3-4,9-11H,5-8,12-14H2,1-2H3,(H2,27,28).
What are the key properties of 3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?
3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine has a molecular weight of 450.97 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3,4-dihydro-1H-isochromen-5-yl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is sourced from PubChem (CID 165154436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).