(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one

C19H17NO4 — CID 42628201

IUPAC(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C19H17NO4/c1-22-19-5-3-13(10-20-19)15-6-14(7-16(21)8-15)12-2-4-17-18(9-12)24-11-23-17/h2-5,8-10,14H,6-7,11H2,1H3/t14-/m1/s1
InChIKeyNAQOTQQUILJRLD-CQSZACIVSA-N
MW323.35 g/mol
LogP3.35
Rot. Bonds3

About (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one

(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one (PubChem CID 42628201) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one
PubChem CID42628201
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C19H17NO4/c1-22-19-5-3-13(10-20-19)15-6-14(7-16(21)8-15)12-2-4-17-18(9-12)24-11-23-17/h2-5,8-10,14H,6-7,11H2,1H3/t14-/m1/s1
InChIKeyNAQOTQQUILJRLD-CQSZACIVSA-N
XLogP3.35
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one (CID 42628201) is (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one is COc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cn1.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one?
The InChIKey is NAQOTQQUILJRLD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17NO4/c1-22-19-5-3-13(10-20-19)15-6-14(7-16(21)8-15)12-2-4-17-18(9-12)24-11-23-17/h2-5,8-10,14H,6-7,11H2,1H3/t14-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one?
(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one has a molecular weight of 323.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one is sourced from PubChem (CID 42628201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).