3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile

C28H28N4O — CID 161483715

IUPAC3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C28H28N4O/c29-19-22-9-13-24-20-31-28(30)25(26(24)18-22)14-10-21-7-11-23(12-8-21)27(33)6-2-5-17-32-15-3-1-4-16-32/h7-9,11-13,18,20H,1-6,15-17H2,(H2,30,31)
InChIKeyCENGOYFOJDBMNE-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.93
Rot. Bonds6

About 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile

3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile (PubChem CID 161483715) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile
PubChem CID161483715
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C28H28N4O/c29-19-22-9-13-24-20-31-28(30)25(26(24)18-22)14-10-21-7-11-23(12-8-21)27(33)6-2-5-17-32-15-3-1-4-16-32/h7-9,11-13,18,20H,1-6,15-17H2,(H2,30,31)
InChIKeyCENGOYFOJDBMNE-UHFFFAOYSA-N
XLogP4.93
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile?
The IUPAC name of 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile (CID 161483715) is 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile?
The canonical SMILES for 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile is N#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCCCN4CCCCC4)cc3)c2c1.
What is the InChIKey of 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile?
The InChIKey is CENGOYFOJDBMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c29-19-22-9-13-24-20-31-28(30)25(26(24)18-22)14-10-21-7-11-23(12-8-21)27(33)6-2-5-17-32-15-3-1-4-16-32/h7-9,11-13,18,20H,1-6,15-17H2,(H2,30,31).
What are the key properties of 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile?
3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile has a molecular weight of 436.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile is sourced from PubChem (CID 161483715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).