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

C27H29Cl2N5O2 — CID 165154401

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

[3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 165154401) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 165154401
• Molecular Formula: C27H29Cl2N5O2
• Molecular Weight: 526.47 g/mol
• Exact Mass: 525.17
• IUPAC Name: [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1cc(-c2cnc(N)c(OCc3c(Cl)ccc(C(=O)N4CCCC4)c3Cl)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C27H29Cl2N5O2/c1-16-11-17(12-18-14-33(2)10-7-19(16)18)23-13-31-25(30)26(32-23)36-15-21-22(28)6-5-20(24(21)29)27(35)34-8-3-4-9-34/h5-6,11-13H,3-4,7-10,14-15H2,1-2H3,(H2,30,31)
• InChIKey: AWPFVVVARDDEBC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone (CID 165154401) is [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone is Cc1cc(-c2cnc(N)c(OCc3c(Cl)ccc(C(=O)N4CCCC4)c3Cl)n2)cc2c1CCN(C)C2.

What is the InChIKey of [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is AWPFVVVARDDEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-16-11-17(12-18-14-33(2)10-7-19(16)18)23-13-31-25(30)26(32-23)36-15-21-22(28)6-5-20(24(21)29)27(35)34-8-3-4-9-34/h5-6,11-13H,3-4,7-10,14-15H2,1-2H3,(H2,30,31).

What are the key properties of [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone?

[3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 526.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]-2,4-dichlorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 165154401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).