3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

C33H39NO5 — CID 134130823

IUPAC3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(OCc3ccccc3)CCO4)cc2)cc1
InChIInChI=1S/C33H39NO5/c35-32(36)15-12-26-10-13-30(14-11-26)37-25-29-8-6-27(7-9-29)23-34-19-17-33(18-20-34)22-31(16-21-39-33)38-24-28-4-2-1-3-5-28/h1-11,13-14,31H,12,15-25H2,(H,35,36)
InChIKeyYIJXUQZYXWLBBC-UHFFFAOYSA-N
MW529.68 g/mol
LogP6.01
Rot. Bonds11

About 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 134130823) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID134130823
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Name3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(OCc3ccccc3)CCO4)cc2)cc1
InChIInChI=1S/C33H39NO5/c35-32(36)15-12-26-10-13-30(14-11-26)37-25-29-8-6-27(7-9-29)23-34-19-17-33(18-20-34)22-31(16-21-39-33)38-24-28-4-2-1-3-5-28/h1-11,13-14,31H,12,15-25H2,(H,35,36)
InChIKeyYIJXUQZYXWLBBC-UHFFFAOYSA-N
XLogP6.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 134157016
(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-pyridin-4-ylmethanone
CID 91918097
(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone
CID 91907726
(2-methoxyphenyl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918090
(2,5-difluorophenyl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918073
3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159958
4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecane
CID 86820394
(3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918087
2-(1H-indol-3-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 91918074
3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 91918100
(1,5-dimethylpyrazol-3-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918041
(3S)-8-[(5-methylfuran-2-yl)methyl]-3-phenylmethoxy-1-oxa-8-azaspiro[4.5]decane
CID 97371216

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (CID 134130823) is 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(OCc3ccccc3)CCO4)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is YIJXUQZYXWLBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5/c35-32(36)15-12-26-10-13-30(14-11-26)37-25-29-8-6-27(7-9-29)23-34-19-17-33(18-20-34)22-31(16-21-39-33)38-24-28-4-2-1-3-5-28/h1-11,13-14,31H,12,15-25H2,(H,35,36).
What are the key properties of 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 529.68 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 134130823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).