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

C33H40ClNO4 — CID 134151150

IUPAC3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(Cc3ccccc3)CCO4)cc2)cc1
InChIInChI=1S/C33H39NO4.ClH/c35-32(36)15-12-26-10-13-31(14-11-26)37-25-29-8-6-28(7-9-29)24-34-19-17-33(18-20-34)23-30(16-21-38-33)22-27-4-2-1-3-5-27;/h1-11,13-14,30H,12,15-25H2,(H,35,36);1H
InChIKeyKJXPELYXGINIOF-UHFFFAOYSA-N
MW550.14 g/mol
LogP6.71
Rot. Bonds10

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

3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 134151150) has the molecular formula C33H40ClNO4 and a molecular weight of 550.14 g/mol. Its IUPAC name is 3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride
PubChem CID134151150
Molecular FormulaC33H40ClNO4
Molecular Weight550.14 g/mol
Exact Mass549.26
IUPAC Name3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(Cc3ccccc3)CCO4)cc2)cc1
InChIInChI=1S/C33H39NO4.ClH/c35-32(36)15-12-26-10-13-31(14-11-26)37-25-29-8-6-28(7-9-29)24-34-19-17-33(18-20-34)23-30(16-21-38-33)22-27-4-2-1-3-5-27;/h1-11,13-14,30H,12,15-25H2,(H,35,36);1H
InChIKeyKJXPELYXGINIOF-UHFFFAOYSA-N
XLogP6.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.14
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride (CID 134151150) is 3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(Cc3ccccc3)CCO4)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride?
The InChIKey is KJXPELYXGINIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO4.ClH/c35-32(36)15-12-26-10-13-31(14-11-26)37-25-29-8-6-28(7-9-29)24-34-19-17-33(18-20-34)23-30(16-21-38-33)22-27-4-2-1-3-5-27;/h1-11,13-14,30H,12,15-25H2,(H,35,36);1H.
What are the key properties of 3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride?
3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 550.14 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(4-benzyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 134151150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).