5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C33H29N7O2S — CID 154062384

IUPAC5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc5ccccc5nc4-c4cccc5cnccc45)CC3)n2)S1
InChIInChI=1S/C33H29N7O2S/c41-31-29(43-33(42)39-31)17-25-8-13-36-32(37-25)40-14-10-21(11-15-40)18-35-20-24-16-22-4-1-2-7-28(22)38-30(24)27-6-3-5-23-19-34-12-9-26(23)27/h1-9,12-13,16-17,19,21,35H,10-11,14-15,18,20H2,(H,39,41,42)
InChIKeyOKDLKPXXROVLQS-UHFFFAOYSA-N
MW587.71 g/mol
LogP5.57
Rot. Bonds7

About 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062384) has the molecular formula C33H29N7O2S and a molecular weight of 587.71 g/mol. Its IUPAC name is 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID154062384
Molecular FormulaC33H29N7O2S
Molecular Weight587.71 g/mol
Exact Mass587.21
IUPAC Name5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc5ccccc5nc4-c4cccc5cnccc45)CC3)n2)S1
InChIInChI=1S/C33H29N7O2S/c41-31-29(43-33(42)39-31)17-25-8-13-36-32(37-25)40-14-10-21(11-15-40)18-35-20-24-16-22-4-1-2-7-28(22)38-30(24)27-6-3-5-23-19-34-12-9-26(23)27/h1-9,12-13,16-17,19,21,35H,10-11,14-15,18,20H2,(H,39,41,42)
InChIKeyOKDLKPXXROVLQS-UHFFFAOYSA-N
XLogP5.57
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062384) is 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc5ccccc5nc4-c4cccc5cnccc45)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OKDLKPXXROVLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2S/c41-31-29(43-33(42)39-31)17-25-8-13-36-32(37-25)40-14-10-21(11-15-40)18-35-20-24-16-22-4-1-2-7-28(22)38-30(24)27-6-3-5-23-19-34-12-9-26(23)27/h1-9,12-13,16-17,19,21,35H,10-11,14-15,18,20H2,(H,39,41,42).
What are the key properties of 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 587.71 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[(2-isoquinolin-5-ylquinolin-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).