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

C19H19N5O4 — CID 58852022

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2nccc3c2OCO3)[nH]c1=O
InChIInChI=1S/C19H19N5O4/c1-19(2,3)16-11(21-8-22-16)7-13-18(26)23-12(17(25)24-13)6-10-15-14(4-5-20-10)27-9-28-15/h4-8H,9H2,1-3H3,(H,21,22)(H,23,26)(H,24,25)/b12-6-,13-7-
InChIKeyREJLVBNLKVOSIT-QXFGSWAMSA-N
MW381.39 g/mol
LogP-0.13
Rot. Bonds2

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione (PubChem CID 58852022) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione
PubChem CID58852022
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2nccc3c2OCO3)[nH]c1=O
InChIInChI=1S/C19H19N5O4/c1-19(2,3)16-11(21-8-22-16)7-13-18(26)23-12(17(25)24-13)6-10-15-14(4-5-20-10)27-9-28-15/h4-8H,9H2,1-3H3,(H,21,22)(H,23,26)(H,24,25)/b12-6-,13-7-
InChIKeyREJLVBNLKVOSIT-QXFGSWAMSA-N
XLogP-0.13
TPSA125.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione with MolForge

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Related Compounds

(2R,4S)-N-[2-(dimethylamino)pyrimidin-5-yl]-1-([1,3]dioxolo[4,5-c]pyridin-4-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
CID 172371690
(2R,4S)-N-(5-cyclopropylpyrazin-2-yl)-1-([1,3]dioxolo[4,5-c]pyridin-4-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
CID 172371764
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylidene)piperazine-2,5-dione
CID 58852016
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylidene)piperazine-2,5-dione
CID 72444084
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione
CID 72444089
N-[2-(3,5-dimethylimidazol-4-yl)ethyl]-N-ethyl-2-[formyl(methyl)amino]acetamide;[1,3]dioxolo[4,5-c]pyridine
CID 142140164
N-(2-cyclopropylpyrimidin-5-yl)-1-([1,3]dioxolo[4,5-c]pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 172371336
(2R)-N-[2-(dimethylamino)pyrimidin-5-yl]-1-([1,3]dioxolo[4,5-c]pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 172371544
N-(5-cyclopropylpyrazin-2-yl)-1-([1,3]dioxolo[4,5-c]pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 172371610
(2R)-N-[2-(dimethylamino)pyrimidin-5-yl]-1-([1,3]dioxolo[4,5-c]pyridin-4-ylmethyl)pyrrolidine-2-carboxamide;molecular hydrogen;hydrofluoride
CID 172371707
N-[2-(dimethylamino)pyrimidin-5-yl]-1-([1,3]dioxolo[4,5-c]pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 172371876
N-[(E,2S)-5-(6-amino-4,5-dimethoxy-3-pyridinyl)pent-4-en-2-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178023775

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione (CID 58852022) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2nccc3c2OCO3)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione?
The InChIKey is REJLVBNLKVOSIT-QXFGSWAMSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-19(2,3)16-11(21-8-22-16)7-13-18(26)23-12(17(25)24-13)6-10-15-14(4-5-20-10)27-9-28-15/h4-8H,9H2,1-3H3,(H,21,22)(H,23,26)(H,24,25)/b12-6-,13-7-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione has a molecular weight of 381.39 g/mol, XLogP of -0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 58852022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).