[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate

C30H34N2O4 — CID 172524321

IUPAC[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
SMILESN[C@@H](CO)c1cccc(-c2cc(COc3ccccc3COC=O)cc(N3CC4(CCCC4)C3)c2)c1
InChIInChI=1S/C30H34N2O4/c31-28(16-33)24-8-5-7-23(14-24)26-12-22(17-36-29-9-2-1-6-25(29)18-35-21-34)13-27(15-26)32-19-30(20-32)10-3-4-11-30/h1-2,5-9,12-15,21,28,33H,3-4,10-11,16-20,31H2/t28-/m0/s1
InChIKeyNANBZBNHUKTFKH-NDEPHWFRSA-N
MW486.61 g/mol
LogP4.98
Rot. Bonds10

About [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate

[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate (PubChem CID 172524321) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate.

Molecular Properties

Compound Name[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
PubChem CID172524321
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
SMILESN[C@@H](CO)c1cccc(-c2cc(COc3ccccc3COC=O)cc(N3CC4(CCCC4)C3)c2)c1
InChIInChI=1S/C30H34N2O4/c31-28(16-33)24-8-5-7-23(14-24)26-12-22(17-36-29-9-2-1-6-25(29)18-35-21-34)13-27(15-26)32-19-30(20-32)10-3-4-11-30/h1-2,5-9,12-15,21,28,33H,3-4,10-11,16-20,31H2/t28-/m0/s1
InChIKeyNANBZBNHUKTFKH-NDEPHWFRSA-N
XLogP4.98
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524562
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 172524455
[3-[3-(2-azaspiro[4.4]nonan-2-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524370
methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524489
[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate
CID 172524566
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-(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
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-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 121347530

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate?
The IUPAC name of [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate (CID 172524321) is [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate.
What is the SMILES notation for [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate?
The canonical SMILES for [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate is N[C@@H](CO)c1cccc(-c2cc(COc3ccccc3COC=O)cc(N3CC4(CCCC4)C3)c2)c1.
What is the InChIKey of [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate?
The InChIKey is NANBZBNHUKTFKH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34N2O4/c31-28(16-33)24-8-5-7-23(14-24)26-12-22(17-36-29-9-2-1-6-25(29)18-35-21-34)13-27(15-26)32-19-30(20-32)10-3-4-11-30/h1-2,5-9,12-15,21,28,33H,3-4,10-11,16-20,31H2/t28-/m0/s1.
What are the key properties of [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate?
[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate has a molecular weight of 486.61 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate is sourced from PubChem (CID 172524321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).