1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one

C29H23ClN4O — CID 158732374

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2ncc3ccccc32)cc1
InChIInChI=1S/C29H23ClN4O/c30-24-14-13-22-18-32-29(31)25(26(22)17-24)15-10-20-8-11-21(12-9-20)28(35)7-3-4-16-34-27-6-2-1-5-23(27)19-33-34/h1-2,5-6,8-9,11-14,17-19H,3-4,7,16H2,(H2,31,32)
InChIKeyFMFOQRDSOQBKDR-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.27
Rot. Bonds6

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one (PubChem CID 158732374) has the molecular formula C29H23ClN4O and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
PubChem CID158732374
Molecular FormulaC29H23ClN4O
Molecular Weight478.98 g/mol
Exact Mass478.16
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2ncc3ccccc32)cc1
InChIInChI=1S/C29H23ClN4O/c30-24-14-13-22-18-32-29(31)25(26(22)17-24)15-10-20-8-11-21(12-9-20)28(35)7-3-4-16-34-27-6-2-1-5-23(27)19-33-34/h1-2,5-6,8-9,11-14,17-19H,3-4,7,16H2,(H2,31,32)
InChIKeyFMFOQRDSOQBKDR-UHFFFAOYSA-N
XLogP6.27
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.27
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 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one (CID 158732374) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCn2ncc3ccccc32)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one?
The InChIKey is FMFOQRDSOQBKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O/c30-24-14-13-22-18-32-29(31)25(26(22)17-24)15-10-20-8-11-21(12-9-20)28(35)7-3-4-16-34-27-6-2-1-5-23(27)19-33-34/h1-2,5-6,8-9,11-14,17-19H,3-4,7,16H2,(H2,31,32).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one has a molecular weight of 478.98 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one is sourced from PubChem (CID 158732374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).