6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane

C27H29N3O2 — CID 176626339

IUPAC6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1ccc(C2(c3ccc(OCc4cnc(N5CC6(COC6)C5)cn4)cc3)CCC2)cc1
InChIInChI=1S/C27H29N3O2/c1-20-3-5-21(6-4-20)27(11-2-12-27)22-7-9-24(10-8-22)32-15-23-13-29-25(14-28-23)30-16-26(17-30)18-31-19-26/h3-10,13-14H,2,11-12,15-19H2,1H3
InChIKeyPKIONTHGONXYFV-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.67
Rot. Bonds6

About 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 176626339) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID176626339
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1ccc(C2(c3ccc(OCc4cnc(N5CC6(COC6)C5)cn4)cc3)CCC2)cc1
InChIInChI=1S/C27H29N3O2/c1-20-3-5-21(6-4-20)27(11-2-12-27)22-7-9-24(10-8-22)32-15-23-13-29-25(14-28-23)30-16-26(17-30)18-31-19-26/h3-10,13-14H,2,11-12,15-19H2,1H3
InChIKeyPKIONTHGONXYFV-UHFFFAOYSA-N
XLogP4.67
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 176626339) is 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane is Cc1ccc(C2(c3ccc(OCc4cnc(N5CC6(COC6)C5)cn4)cc3)CCC2)cc1.
What is the InChIKey of 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is PKIONTHGONXYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-3-5-21(6-4-20)27(11-2-12-27)22-7-9-24(10-8-22)32-15-23-13-29-25(14-28-23)30-16-26(17-30)18-31-19-26/h3-10,13-14H,2,11-12,15-19H2,1H3.
What are the key properties of 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 427.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 176626339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).