2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid

C32H38N2O4 — CID 171852912

IUPAC2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
SMILESC[C@@H](N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(N3CCC4(CCOCC4)CC3)c2)c1
InChIInChI=1S/C32H38N2O4/c1-23(33)25-6-4-7-26(19-25)28-17-24(22-38-30-8-3-2-5-27(30)21-31(35)36)18-29(20-28)34-13-9-32(10-14-34)11-15-37-16-12-32/h2-8,17-20,23H,9-16,21-22,33H2,1H3,(H,35,36)/t23-/m1/s1
InChIKeyALJZHJAKESKKNX-HSZRJFAPSA-N
MW514.67 g/mol
LogP5.98
Rot. Bonds8

About 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid (PubChem CID 171852912) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
PubChem CID171852912
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
SMILESC[C@@H](N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(N3CCC4(CCOCC4)CC3)c2)c1
InChIInChI=1S/C32H38N2O4/c1-23(33)25-6-4-7-26(19-25)28-17-24(22-38-30-8-3-2-5-27(30)21-31(35)36)18-29(20-28)34-13-9-32(10-14-34)11-15-37-16-12-32/h2-8,17-20,23H,9-16,21-22,33H2,1H3,(H,35,36)/t23-/m1/s1
InChIKeyALJZHJAKESKKNX-HSZRJFAPSA-N
XLogP5.98
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852928
2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852913
methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524489
methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524608
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine
CID 172524387
[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524562
[2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524544
[2-[[3-[3-[(1R)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524540
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 172524455
methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate
CID 172524443
[3-[3-(2-azaspiro[4.4]nonan-2-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524370
[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524321

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid (CID 171852912) is 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid is C[C@@H](N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(N3CCC4(CCOCC4)CC3)c2)c1.
What is the InChIKey of 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is ALJZHJAKESKKNX-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-23(33)25-6-4-7-26(19-25)28-17-24(22-38-30-8-3-2-5-27(30)21-31(35)36)18-29(20-28)34-13-9-32(10-14-34)11-15-37-16-12-32/h2-8,17-20,23H,9-16,21-22,33H2,1H3,(H,35,36)/t23-/m1/s1.
What are the key properties of 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 514.67 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 171852912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).