[3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone

C28H31Cl2N5O2 — CID 165154419

IUPAC[3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(C(=O)N4CCCC4)c3Cl)n2)cc2c1CCN(C)C2
InChIInChI=1S/C28H31Cl2N5O2/c1-16-12-18(13-19-15-34(3)11-8-20(16)19)23-14-32-26(31)27(33-23)37-17(2)24-22(29)7-6-21(25(24)30)28(36)35-9-4-5-10-35/h6-7,12-14,17H,4-5,8-11,15H2,1-3H3,(H2,31,32)
InChIKeyQAEDXDQSNFYDOJ-UHFFFAOYSA-N
MW540.50 g/mol
LogP5.70
Rot. Bonds5

About [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone

[3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 165154419) has the molecular formula C28H31Cl2N5O2 and a molecular weight of 540.50 g/mol. Its IUPAC name is [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID165154419
Molecular FormulaC28H31Cl2N5O2
Molecular Weight540.50 g/mol
Exact Mass539.19
IUPAC Name[3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(C(=O)N4CCCC4)c3Cl)n2)cc2c1CCN(C)C2
InChIInChI=1S/C28H31Cl2N5O2/c1-16-12-18(13-19-15-34(3)11-8-20(16)19)23-14-32-26(31)27(33-23)37-17(2)24-22(29)7-6-21(25(24)30)28(36)35-9-4-5-10-35/h6-7,12-14,17H,4-5,8-11,15H2,1-3H3,(H2,31,32)
InChIKeyQAEDXDQSNFYDOJ-UHFFFAOYSA-N
XLogP5.70
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone (CID 165154419) is [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone is Cc1cc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(C(=O)N4CCCC4)c3Cl)n2)cc2c1CCN(C)C2.
What is the InChIKey of [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is QAEDXDQSNFYDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O2/c1-16-12-18(13-19-15-34(3)11-8-20(16)19)23-14-32-26(31)27(33-23)37-17(2)24-22(29)7-6-21(25(24)30)28(36)35-9-4-5-10-35/h6-7,12-14,17H,4-5,8-11,15H2,1-3H3,(H2,31,32).
What are the key properties of [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone?
[3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 540.50 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 165154419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).