[3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone

C27H24N2O5S — CID 170785480

IUPAC[3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone
SMILESCS(=O)(=O)c1ccc(-c2cc3nccc(-c4cccc(C(=O)N5CCC6(COC6)C5)c4)c3o2)cc1
InChIInChI=1S/C27H24N2O5S/c1-35(31,32)21-7-5-18(6-8-21)24-14-23-25(34-24)22(9-11-28-23)19-3-2-4-20(13-19)26(30)29-12-10-27(15-29)16-33-17-27/h2-9,11,13-14H,10,12,15-17H2,1H3
InChIKeyNCBLCIWEYRKEFX-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.43
Rot. Bonds4

About [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone

[3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone (PubChem CID 170785480) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone.

Molecular Properties

Compound Name[3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone
PubChem CID170785480
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name[3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone
SMILESCS(=O)(=O)c1ccc(-c2cc3nccc(-c4cccc(C(=O)N5CCC6(COC6)C5)c4)c3o2)cc1
InChIInChI=1S/C27H24N2O5S/c1-35(31,32)21-7-5-18(6-8-21)24-14-23-25(34-24)22(9-11-28-23)19-3-2-4-20(13-19)26(30)29-12-10-27(15-29)16-33-17-27/h2-9,11,13-14H,10,12,15-17H2,1H3
InChIKeyNCBLCIWEYRKEFX-UHFFFAOYSA-N
XLogP4.43
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone?
The IUPAC name of [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone (CID 170785480) is [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone.
What is the SMILES notation for [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone?
The canonical SMILES for [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone is CS(=O)(=O)c1ccc(-c2cc3nccc(-c4cccc(C(=O)N5CCC6(COC6)C5)c4)c3o2)cc1.
What is the InChIKey of [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone?
The InChIKey is NCBLCIWEYRKEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-35(31,32)21-7-5-18(6-8-21)24-14-23-25(34-24)22(9-11-28-23)19-3-2-4-20(13-19)26(30)29-12-10-27(15-29)16-33-17-27/h2-9,11,13-14H,10,12,15-17H2,1H3.
What are the key properties of [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone?
[3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone has a molecular weight of 488.57 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone is sourced from PubChem (CID 170785480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).