2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile

C28H27N3O3 — CID 177149156

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile
SMILESCc1cc(CN2CC3(CCOC3)C2)cnc1-c1cccc(-c2ccc3c(c2)OCCO3)c1C#N
InChIInChI=1S/C28H27N3O3/c1-19-11-20(15-31-16-28(17-31)7-8-32-18-28)14-30-27(19)23-4-2-3-22(24(23)13-29)21-5-6-25-26(12-21)34-10-9-33-25/h2-6,11-12,14H,7-10,15-18H2,1H3
InChIKeyJPZXFLOVQLOXBQ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.59
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile (PubChem CID 177149156) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile
PubChem CID177149156
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile
SMILESCc1cc(CN2CC3(CCOC3)C2)cnc1-c1cccc(-c2ccc3c(c2)OCCO3)c1C#N
InChIInChI=1S/C28H27N3O3/c1-19-11-20(15-31-16-28(17-31)7-8-32-18-28)14-30-27(19)23-4-2-3-22(24(23)13-29)21-5-6-25-26(12-21)34-10-9-33-25/h2-6,11-12,14H,7-10,15-18H2,1H3
InChIKeyJPZXFLOVQLOXBQ-UHFFFAOYSA-N
XLogP4.59
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile
CID 177149215
2-[[2-chloro-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane
CID 177149154
2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane
CID 177149188
2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane
CID 177149187
6-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 177149145
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile
CID 135202650
5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile
CID 135202677
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
CID 82122780
[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methanol
CID 164615718
2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol
CID 145408550
2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 177149196
2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]acetonitrile
CID 117001960

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile (CID 177149156) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile is Cc1cc(CN2CC3(CCOC3)C2)cnc1-c1cccc(-c2ccc3c(c2)OCCO3)c1C#N.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile?
The InChIKey is JPZXFLOVQLOXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19-11-20(15-31-16-28(17-31)7-8-32-18-28)14-30-27(19)23-4-2-3-22(24(23)13-29)21-5-6-25-26(12-21)34-10-9-33-25/h2-6,11-12,14H,7-10,15-18H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile has a molecular weight of 453.54 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 177149156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).