8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one

C27H22N6OS — CID 71235900

IUPAC8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ccnc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22N6OS/c1-17(31-22-11-12-28-26-25(22)29-16-35-26)23-13-18-7-6-10-21(19-14-30-32(2)15-19)24(18)27(34)33(23)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyQCFAFVCNZYJRKY-KRWDZBQOSA-N
MW478.58 g/mol
LogP5.57
Rot. Bonds5

About 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one

8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71235900) has the molecular formula C27H22N6OS and a molecular weight of 478.58 g/mol. Its IUPAC name is 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID71235900
Molecular FormulaC27H22N6OS
Molecular Weight478.58 g/mol
Exact Mass478.16
IUPAC Name8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ccnc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22N6OS/c1-17(31-22-11-12-28-26-25(22)29-16-35-26)23-13-18-7-6-10-21(19-14-30-32(2)15-19)24(18)27(34)33(23)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyQCFAFVCNZYJRKY-KRWDZBQOSA-N
XLogP5.57
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one (CID 71235900) is 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ccnc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is QCFAFVCNZYJRKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22N6OS/c1-17(31-22-11-12-28-26-25(22)29-16-35-26)23-13-18-7-6-10-21(19-14-30-32(2)15-19)24(18)27(34)33(23)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,28,31)/t17-/m0/s1.
What are the key properties of 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one?
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 478.58 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71235900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).