1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

C39H58N2O8 — CID 46901720

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCC4(CC3)OCCO4)c(C)c2)cc(C)c1OCC(O)CN1CCC2(CC1)OCCO2
InChIInChI=1S/C39H58N2O8/c1-27-19-31(20-28(2)35(27)44-25-33(42)23-40-11-7-38(8-12-40)46-15-16-47-38)37(5,6)32-21-29(3)36(30(4)22-32)45-26-34(43)24-41-13-9-39(10-14-41)48-17-18-49-39/h19-22,33-34,42-43H,7-18,23-26H2,1-6H3
InChIKeyHVQRRGGNLUQQLN-UHFFFAOYSA-N
MW682.90 g/mol
LogP4.40
Rot. Bonds12

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (PubChem CID 46901720) has the molecular formula C39H58N2O8 and a molecular weight of 682.90 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
PubChem CID46901720
Molecular FormulaC39H58N2O8
Molecular Weight682.90 g/mol
Exact Mass682.42
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCC4(CC3)OCCO4)c(C)c2)cc(C)c1OCC(O)CN1CCC2(CC1)OCCO2
InChIInChI=1S/C39H58N2O8/c1-27-19-31(20-28(2)35(27)44-25-33(42)23-40-11-7-38(8-12-40)46-15-16-47-38)37(5,6)32-21-29(3)36(30(4)22-32)45-26-34(43)24-41-13-9-39(10-14-41)48-17-18-49-39/h19-22,33-34,42-43H,7-18,23-26H2,1-6H3
InChIKeyHVQRRGGNLUQQLN-UHFFFAOYSA-N
XLogP4.40
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.90
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol with MolForge

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 46901719
1-morpholin-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol;hydrochloride
CID 11971912
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-yloxypropan-2-ol
CID 78969826
(2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
CID 99652347
1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 58330220
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
CID 4187801
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 19132771
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 2133676
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
1-(3,5-dimethylpiperidin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 3415680

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (CID 46901720) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is Cc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCC4(CC3)OCCO4)c(C)c2)cc(C)c1OCC(O)CN1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The InChIKey is HVQRRGGNLUQQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2O8/c1-27-19-31(20-28(2)35(27)44-25-33(42)23-40-11-7-38(8-12-40)46-15-16-47-38)37(5,6)32-21-29(3)36(30(4)22-32)45-26-34(43)24-41-13-9-39(10-14-41)48-17-18-49-39/h19-22,33-34,42-43H,7-18,23-26H2,1-6H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol has a molecular weight of 682.90 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is sourced from PubChem (CID 46901720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).