8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one

C27H26N4OS — CID 146866933

IUPAC8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one
SMILESCCCCc1cccc2cc([C@H](C)Cc3ncnc4scnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C27H26N4OS/c1-3-4-9-19-10-8-11-20-15-23(31(27(32)24(19)20)21-12-6-5-7-13-21)18(2)14-22-25-26(29-16-28-22)33-17-30-25/h5-8,10-13,15-18H,3-4,9,14H2,1-2H3/t18-/m1/s1
InChIKeySMIHQIIFOYTTPL-GOSISDBHSA-N
MW454.60 g/mol
LogP6.08
Rot. Bonds7

About 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one

8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one (PubChem CID 146866933) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one
PubChem CID146866933
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one
SMILESCCCCc1cccc2cc([C@H](C)Cc3ncnc4scnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C27H26N4OS/c1-3-4-9-19-10-8-11-20-15-23(31(27(32)24(19)20)21-12-6-5-7-13-21)18(2)14-22-25-26(29-16-28-22)33-17-30-25/h5-8,10-13,15-18H,3-4,9,14H2,1-2H3/t18-/m1/s1
InChIKeySMIHQIIFOYTTPL-GOSISDBHSA-N
XLogP6.08
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one?
The IUPAC name of 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one (CID 146866933) is 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one.
What is the SMILES notation for 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one?
The canonical SMILES for 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one is CCCCc1cccc2cc([C@H](C)Cc3ncnc4scnc34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one?
The InChIKey is SMIHQIIFOYTTPL-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-3-4-9-19-10-8-11-20-15-23(31(27(32)24(19)20)21-12-6-5-7-13-21)18(2)14-22-25-26(29-16-28-22)33-17-30-25/h5-8,10-13,15-18H,3-4,9,14H2,1-2H3/t18-/m1/s1.
What are the key properties of 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one?
8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one has a molecular weight of 454.60 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one is sourced from PubChem (CID 146866933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).