(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione

C22H21N5O2 — CID 25003169

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc3cnccc23)[nH]c1=O
InChIInChI=1S/C22H21N5O2/c1-22(2,3)19-16(24-12-25-19)10-18-21(29)26-17(20(28)27-18)9-13-5-4-6-14-11-23-8-7-15(13)14/h4-12H,1-3H3,(H,24,25)(H,26,29)(H,27,28)/b17-9-,18-10-
InChIKeyVOLBQTLKWHHCEP-XFQWXJFMSA-N
MW387.44 g/mol
LogP1.29
Rot. Bonds2

About (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione (PubChem CID 25003169) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione
PubChem CID25003169
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc3cnccc23)[nH]c1=O
InChIInChI=1S/C22H21N5O2/c1-22(2,3)19-16(24-12-25-19)10-18-21(29)26-17(20(28)27-18)9-13-5-4-6-14-11-23-8-7-15(13)14/h4-12H,1-3H3,(H,24,25)(H,26,29)(H,27,28)/b17-9-,18-10-
InChIKeyVOLBQTLKWHHCEP-XFQWXJFMSA-N
XLogP1.29
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione (CID 25003169) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc3cnccc23)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione?
The InChIKey is VOLBQTLKWHHCEP-XFQWXJFMSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-22(2,3)19-16(24-12-25-19)10-18-21(29)26-17(20(28)27-18)9-13-5-4-6-14-11-23-8-7-15(13)14/h4-12H,1-3H3,(H,24,25)(H,26,29)(H,27,28)/b17-9-,18-10-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione has a molecular weight of 387.44 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(isoquinolin-5-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 25003169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).