(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione

C29H30N4O3 — CID 123225530

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione
SMILESCC1C=C(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)/C=C\C=CC1
InChIInChI=1S/C29H30N4O3/c1-18-9-6-5-7-11-20(13-18)25(34)21-12-8-10-19(14-21)15-23-27(35)33-24(28(36)32-23)16-22-26(29(2,3)4)31-17-30-22/h5-8,10-18H,9H2,1-4H3,(H,30,31)(H,32,36)(H,33,35)/b6-5?,11-7-,20-13?,23-15-,24-16-
InChIKeyGYRDISNZKBNOJF-CACVDXPZSA-N
MW482.58 g/mol
LogP3.00
Rot. Bonds4

About (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione (PubChem CID 123225530) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione
PubChem CID123225530
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione
SMILESCC1C=C(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)/C=C\C=CC1
InChIInChI=1S/C29H30N4O3/c1-18-9-6-5-7-11-20(13-18)25(34)21-12-8-10-19(14-21)15-23-27(35)33-24(28(36)32-23)16-22-26(29(2,3)4)31-17-30-22/h5-8,10-18H,9H2,1-4H3,(H,30,31)(H,32,36)(H,33,35)/b6-5?,11-7-,20-13?,23-15-,24-16-
InChIKeyGYRDISNZKBNOJF-CACVDXPZSA-N
XLogP3.00
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.00
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-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione (CID 123225530) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione is CC1C=C(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)/C=C\C=CC1.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is GYRDISNZKBNOJF-CACVDXPZSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-18-9-6-5-7-11-20(13-18)25(34)21-12-8-10-19(14-21)15-23-27(35)33-24(28(36)32-23)16-22-26(29(2,3)4)31-17-30-22/h5-8,10-18H,9H2,1-4H3,(H,30,31)(H,32,36)(H,33,35)/b6-5?,11-7-,20-13?,23-15-,24-16-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 482.58 g/mol, XLogP of 3.00, 4 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-[[3-[(7Z)-3-methylcycloocta-1,5,7-triene-1-carbonyl]phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 123225530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).