[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C26H35NO3 — CID 167895076

IUPAC[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCC6(CC5)OCCO6)(C4)C2)C3)cc1C
InChIInChI=1S/C26H35NO3/c1-18-3-4-22(11-19(18)2)24-13-20-12-21(14-24)16-25(15-20,17-24)23(28)27-7-5-26(6-8-27)29-9-10-30-26/h3-4,11,20-21H,5-10,12-17H2,1-2H3
InChIKeyJNIWVWFSELMDLL-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.51
Rot. Bonds2

About [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 167895076) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID167895076
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCC6(CC5)OCCO6)(C4)C2)C3)cc1C
InChIInChI=1S/C26H35NO3/c1-18-3-4-22(11-19(18)2)24-13-20-12-21(14-24)16-25(15-20,17-24)23(28)27-7-5-26(6-8-27)29-9-10-30-26/h3-4,11,20-21H,5-10,12-17H2,1-2H3
InChIKeyJNIWVWFSELMDLL-UHFFFAOYSA-N
XLogP4.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 167895076) is [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1ccc(C23CC4CC(CC(C(=O)N5CCC6(CC5)OCCO6)(C4)C2)C3)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is JNIWVWFSELMDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-18-3-4-22(11-19(18)2)24-13-20-12-21(14-24)16-25(15-20,17-24)23(28)27-7-5-26(6-8-27)29-9-10-30-26/h3-4,11,20-21H,5-10,12-17H2,1-2H3.
What are the key properties of [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 409.57 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 167895076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).