(E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one

C23H30N2O3 — CID 143853702

IUPAC(E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one
SMILESC/C=C(/C(=O)CC(C)C)c1nc(-c2ccc(OC)c(OC)c2)cnc1C(C)C
InChIInChI=1S/C23H30N2O3/c1-8-17(19(26)11-14(2)3)23-22(15(4)5)24-13-18(25-23)16-9-10-20(27-6)21(12-16)28-7/h8-10,12-15H,11H2,1-7H3/b17-8-
InChIKeyOAQCNMXOXRAMES-IUXPMGMMSA-N
MW382.50 g/mol
LogP5.30
Rot. Bonds8

About (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one

(E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one (PubChem CID 143853702) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one
PubChem CID143853702
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one
SMILESC/C=C(/C(=O)CC(C)C)c1nc(-c2ccc(OC)c(OC)c2)cnc1C(C)C
InChIInChI=1S/C23H30N2O3/c1-8-17(19(26)11-14(2)3)23-22(15(4)5)24-13-18(25-23)16-9-10-20(27-6)21(12-16)28-7/h8-10,12-15H,11H2,1-7H3/b17-8-
InChIKeyOAQCNMXOXRAMES-IUXPMGMMSA-N
XLogP5.30
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one?
The IUPAC name of (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one (CID 143853702) is (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one.
What is the SMILES notation for (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one?
The canonical SMILES for (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one is C/C=C(/C(=O)CC(C)C)c1nc(-c2ccc(OC)c(OC)c2)cnc1C(C)C.
What is the InChIKey of (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one?
The InChIKey is OAQCNMXOXRAMES-IUXPMGMMSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-8-17(19(26)11-14(2)3)23-22(15(4)5)24-13-18(25-23)16-9-10-20(27-6)21(12-16)28-7/h8-10,12-15H,11H2,1-7H3/b17-8-.
What are the key properties of (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one?
(E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one has a molecular weight of 382.50 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3,4-dimethoxyphenyl)-3-propan-2-ylpyrazin-2-yl]-6-methylhept-2-en-4-one is sourced from PubChem (CID 143853702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).