2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one

C19H29N3O3 — CID 169163594

IUPAC2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one
SMILESCC/C(C)=C(\OC(C(=O)N1CCc2nc[nH]c2C1)=C(C)C)C(C)(C)O
InChIInChI=1S/C19H29N3O3/c1-7-13(4)17(19(5,6)24)25-16(12(2)3)18(23)22-9-8-14-15(10-22)21-11-20-14/h11,24H,7-10H2,1-6H3,(H,20,21)/b17-13-
InChIKeyDPZRSPURRQLVBZ-LGMDPLHJSA-N
MW347.46 g/mol
LogP3.06
Rot. Bonds5

About 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one

2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one (PubChem CID 169163594) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one
PubChem CID169163594
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one
SMILESCC/C(C)=C(\OC(C(=O)N1CCc2nc[nH]c2C1)=C(C)C)C(C)(C)O
InChIInChI=1S/C19H29N3O3/c1-7-13(4)17(19(5,6)24)25-16(12(2)3)18(23)22-9-8-14-15(10-22)21-11-20-14/h11,24H,7-10H2,1-6H3,(H,20,21)/b17-13-
InChIKeyDPZRSPURRQLVBZ-LGMDPLHJSA-N
XLogP3.06
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one?
The IUPAC name of 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one (CID 169163594) is 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one.
What is the SMILES notation for 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one?
The canonical SMILES for 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one is CC/C(C)=C(\OC(C(=O)N1CCc2nc[nH]c2C1)=C(C)C)C(C)(C)O.
What is the InChIKey of 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one?
The InChIKey is DPZRSPURRQLVBZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-7-13(4)17(19(5,6)24)25-16(12(2)3)18(23)22-9-8-14-15(10-22)21-11-20-14/h11,24H,7-10H2,1-6H3,(H,20,21)/b17-13-.
What are the key properties of 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one?
2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-hydroxy-2,4-dimethylhex-3-en-3-yl]oxy-3-methyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)but-2-en-1-one is sourced from PubChem (CID 169163594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).