1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C28H31ClN2O4S — CID 159146547

IUPAC1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(CS(C)(=O)=O)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C28H31ClN2O4S/c1-4-31(5-2)18-24(32)13-15-28(33)21-9-6-20(7-10-21)8-14-25-26-16-23(29)12-11-22(26)17-30-27(25)19-36(3,34)35/h6-7,9-12,16-17,24,32H,4-5,13,15,18-19H2,1-3H3
InChIKeyLDXNDPJPVXHSBU-UHFFFAOYSA-N
MW527.09 g/mol
LogP4.50
Rot. Bonds10

About 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 159146547) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
PubChem CID159146547
Molecular FormulaC28H31ClN2O4S
Molecular Weight527.09 g/mol
Exact Mass526.17
IUPAC Name1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(CS(C)(=O)=O)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C28H31ClN2O4S/c1-4-31(5-2)18-24(32)13-15-28(33)21-9-6-20(7-10-21)8-14-25-26-16-23(29)12-11-22(26)17-30-27(25)19-36(3,34)35/h6-7,9-12,16-17,24,32H,4-5,13,15,18-19H2,1-3H3
InChIKeyLDXNDPJPVXHSBU-UHFFFAOYSA-N
XLogP4.50
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.09
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 159146547) is 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(CS(C)(=O)=O)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The InChIKey is LDXNDPJPVXHSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-4-31(5-2)18-24(32)13-15-28(33)21-9-6-20(7-10-21)8-14-25-26-16-23(29)12-11-22(26)17-30-27(25)19-36(3,34)35/h6-7,9-12,16-17,24,32H,4-5,13,15,18-19H2,1-3H3.
What are the key properties of 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 527.09 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 159146547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).