(3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol

C21H28N2O3 — CID 164640023

IUPAC(3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol
SMILESCc1noc(C)c1COc1ccccc1CN1CCC2(CC[C@@H]2O)CC1
InChIInChI=1S/C21H28N2O3/c1-15-18(16(2)26-22-15)14-25-19-6-4-3-5-17(19)13-23-11-9-21(10-12-23)8-7-20(21)24/h3-6,20,24H,7-14H2,1-2H3/t20-/m0/s1
InChIKeyMDKNKCONFTXYJK-FQEVSTJZSA-N
MW356.47 g/mol
LogP3.61
Rot. Bonds5

About (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol

(3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol (PubChem CID 164640023) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol.

Molecular Properties

Compound Name(3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol
PubChem CID164640023
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol
SMILESCc1noc(C)c1COc1ccccc1CN1CCC2(CC[C@@H]2O)CC1
InChIInChI=1S/C21H28N2O3/c1-15-18(16(2)26-22-15)14-25-19-6-4-3-5-17(19)13-23-11-9-21(10-12-23)8-7-20(21)24/h3-6,20,24H,7-14H2,1-2H3/t20-/m0/s1
InChIKeyMDKNKCONFTXYJK-FQEVSTJZSA-N
XLogP3.61
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 60881964
4-[(2-fluoro-3-methylphenoxy)methyl]-3,5-dimethyl-1,2-oxazole
CID 103988426
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 55447549
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-piperidin-1-ylmethanone
CID 112788083
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119355381
2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55467016
(3R)-1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129415120
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 30471712
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 154741195
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 35709469
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487770
[5-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanol
CID 28825757

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol?
The IUPAC name of (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol (CID 164640023) is (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol.
What is the SMILES notation for (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol?
The canonical SMILES for (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol is Cc1noc(C)c1COc1ccccc1CN1CCC2(CC[C@@H]2O)CC1.
What is the InChIKey of (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol?
The InChIKey is MDKNKCONFTXYJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15-18(16(2)26-22-15)14-25-19-6-4-3-5-17(19)13-23-11-9-21(10-12-23)8-7-20(21)24/h3-6,20,24H,7-14H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol?
(3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol has a molecular weight of 356.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-7-azaspiro[3.5]nonan-3-ol is sourced from PubChem (CID 164640023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).