3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one

C26H31NO5 — CID 30780574

IUPAC3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc(OC)c1
InChIInChI=1S/C26H31NO5/c1-29-20-11-18(12-21(14-20)30-2)5-6-25(28)27-16-19-13-23-24(32-10-9-31-23)15-22(19)26(17-27)7-3-4-8-26/h11-15H,3-10,16-17H2,1-2H3
InChIKeyMVTJZIHDEYOJSW-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.26
Rot. Bonds5

About 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one

3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one (PubChem CID 30780574) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one
PubChem CID30780574
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc(OC)c1
InChIInChI=1S/C26H31NO5/c1-29-20-11-18(12-21(14-20)30-2)5-6-25(28)27-16-19-13-23-24(32-10-9-31-23)15-22(19)26(17-27)7-3-4-8-26/h11-15H,3-10,16-17H2,1-2H3
InChIKeyMVTJZIHDEYOJSW-UHFFFAOYSA-N
XLogP4.26
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one (CID 30780574) is 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one is COc1cc(CCC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one?
The InChIKey is MVTJZIHDEYOJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-29-20-11-18(12-21(14-20)30-2)5-6-25(28)27-16-19-13-23-24(32-10-9-31-23)15-22(19)26(17-27)7-3-4-8-26/h11-15H,3-10,16-17H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one?
3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one has a molecular weight of 437.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylpropan-1-one is sourced from PubChem (CID 30780574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).