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

C28H30N2O4 — CID 177149145

IUPAC6-[[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
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(C)c1CN1CC2(COC2)C1
InChIInChI=1S/C28H30N2O4/c1-18-11-24(29-27(31-3)23(18)13-30-14-28(15-30)16-32-17-28)22-6-4-5-21(19(22)2)20-7-8-25-26(12-20)34-10-9-33-25/h4-8,11-12H,9-10,13-17H2,1-3H3
InChIKeyJAFBBARJVIQTHQ-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.64
Rot. Bonds5

About 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

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 (PubChem CID 177149145) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID177149145
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name6-[[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
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(C)c1CN1CC2(COC2)C1
InChIInChI=1S/C28H30N2O4/c1-18-11-24(29-27(31-3)23(18)13-30-14-28(15-30)16-32-17-28)22-6-4-5-21(19(22)2)20-7-8-25-26(12-20)34-10-9-33-25/h4-8,11-12H,9-10,13-17H2,1-3H3
InChIKeyJAFBBARJVIQTHQ-UHFFFAOYSA-N
XLogP4.64
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 177149196
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[3-methyl-5-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)-2-pyridinyl]benzonitrile
CID 177149156
[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methanol
CID 164615718
6-(2-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 138488049
2-[[6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-7-oxa-2-azaspiro[3.5]nonane
CID 170696468
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyridine
CID 90367961
2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 163361539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(C)c1CN1CC2(COC2)C1.
What is the InChIKey of 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?
The InChIKey is JAFBBARJVIQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-18-11-24(29-27(31-3)23(18)13-30-14-28(15-30)16-32-17-28)22-6-4-5-21(19(22)2)20-7-8-25-26(12-20)34-10-9-33-25/h4-8,11-12H,9-10,13-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 458.56 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177149145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).