[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate

C29H32N2O4 — CID 172524562

IUPAC[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate
SMILESC[C@H](N)c1cccc(-c2cc(COc3ccccc3COC=O)cc(N3CCOC4(CC4)C3)c2)c1
InChIInChI=1S/C29H32N2O4/c1-21(30)23-6-4-7-24(15-23)26-13-22(17-34-28-8-3-2-5-25(28)18-33-20-32)14-27(16-26)31-11-12-35-29(19-31)9-10-29/h2-8,13-16,20-21H,9-12,17-19,30H2,1H3/t21-/m0/s1
InChIKeyRMJBIAPFHWHYMV-NRFANRHFSA-N
MW472.59 g/mol
LogP4.99
Rot. Bonds9

About [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate

[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate (PubChem CID 172524562) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate.

Molecular Properties

Compound Name[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate
PubChem CID172524562
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate
SMILESC[C@H](N)c1cccc(-c2cc(COc3ccccc3COC=O)cc(N3CCOC4(CC4)C3)c2)c1
InChIInChI=1S/C29H32N2O4/c1-21(30)23-6-4-7-24(15-23)26-13-22(17-34-28-8-3-2-5-25(28)18-33-20-32)14-27(16-26)31-11-12-35-29(19-31)9-10-29/h2-8,13-16,20-21H,9-12,17-19,30H2,1H3/t21-/m0/s1
InChIKeyRMJBIAPFHWHYMV-NRFANRHFSA-N
XLogP4.99
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine
CID 172524387
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
[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-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524321
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
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
methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524489
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine
CID 172524515
[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate
CID 172524566
[3-[3-(2-azaspiro[4.4]nonan-2-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524370
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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate?
The IUPAC name of [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate (CID 172524562) is [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate.
What is the SMILES notation for [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate?
The canonical SMILES for [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate is C[C@H](N)c1cccc(-c2cc(COc3ccccc3COC=O)cc(N3CCOC4(CC4)C3)c2)c1.
What is the InChIKey of [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate?
The InChIKey is RMJBIAPFHWHYMV-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-21(30)23-6-4-7-24(15-23)26-13-22(17-34-28-8-3-2-5-25(28)18-33-20-32)14-27(16-26)31-11-12-35-29(19-31)9-10-29/h2-8,13-16,20-21H,9-12,17-19,30H2,1H3/t21-/m0/s1.
What are the key properties of [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate?
[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate has a molecular weight of 472.59 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate is sourced from PubChem (CID 172524562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).