ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline

C25H31N5O — CID 143935918

IUPACethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline
SMILESCC.Nc1ccc(-c2cc3c(c(N4CCOCC4)c2)CCN(c2cnccn2)C3)cc1
InChIInChI=1S/C23H25N5O.C2H6/c24-20-3-1-17(2-4-20)18-13-19-16-28(23-15-25-6-7-26-23)8-5-21(19)22(14-18)27-9-11-29-12-10-27;1-2/h1-4,6-7,13-15H,5,8-12,16,24H2;1-2H3
InChIKeyPSMQDEBGAZHDCD-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.15
Rot. Bonds3

About ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline

ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline (PubChem CID 143935918) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline.

Molecular Properties

Compound Nameethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline
PubChem CID143935918
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Nameethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline
SMILESCC.Nc1ccc(-c2cc3c(c(N4CCOCC4)c2)CCN(c2cnccn2)C3)cc1
InChIInChI=1S/C23H25N5O.C2H6/c24-20-3-1-17(2-4-20)18-13-19-16-28(23-15-25-6-7-26-23)8-5-21(19)22(14-18)27-9-11-29-12-10-27;1-2/h1-4,6-7,13-15H,5,8-12,16,24H2;1-2H3
InChIKeyPSMQDEBGAZHDCD-UHFFFAOYSA-N
XLogP4.15
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline?
The IUPAC name of ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline (CID 143935918) is ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline.
What is the SMILES notation for ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline?
The canonical SMILES for ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline is CC.Nc1ccc(-c2cc3c(c(N4CCOCC4)c2)CCN(c2cnccn2)C3)cc1.
What is the InChIKey of ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline?
The InChIKey is PSMQDEBGAZHDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O.C2H6/c24-20-3-1-17(2-4-20)18-13-19-16-28(23-15-25-6-7-26-23)8-5-21(19)22(14-18)27-9-11-29-12-10-27;1-2/h1-4,6-7,13-15H,5,8-12,16,24H2;1-2H3.
What are the key properties of ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline?
ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline has a molecular weight of 417.56 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(5-morpholin-4-yl-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)aniline is sourced from PubChem (CID 143935918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).