(5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C20H24ClN3O3 — CID 133137641

IUPAC(5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1noc(C)c1CN1C[C@H]2CC[C@@H](C1)N(C(=O)c1cc(Cl)ccc1O)C2
InChIInChI=1S/C20H24ClN3O3/c1-12-18(13(2)27-22-12)11-23-8-14-3-5-16(10-23)24(9-14)20(26)17-7-15(21)4-6-19(17)25/h4,6-7,14,16,25H,3,5,8-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyIDHAQCYTWCHWAL-ZBFHGGJFSA-N
MW389.88 g/mol
LogP3.39
Rot. Bonds3

About (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 133137641) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID133137641
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1noc(C)c1CN1C[C@H]2CC[C@@H](C1)N(C(=O)c1cc(Cl)ccc1O)C2
InChIInChI=1S/C20H24ClN3O3/c1-12-18(13(2)27-22-12)11-23-8-14-3-5-16(10-23)24(9-14)20(26)17-7-15(21)4-6-19(17)25/h4,6-7,14,16,25H,3,5,8-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyIDHAQCYTWCHWAL-ZBFHGGJFSA-N
XLogP3.39
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone with MolForge

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Related Compounds

(2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72925043
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-methylthiophen-2-yl)methanone
CID 72877227
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 72912571
[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
CID 164626462
(3-amino-1H-pyrazol-5-yl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133118059
[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-indol-6-yl)methanone
CID 133113342
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 72841108
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(oxan-4-yl)methanone
CID 72872464
1-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 133137783
5-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
CID 133119259
2-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
CID 72890514
3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole
CID 133115943

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 133137641) is (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1noc(C)c1CN1C[C@H]2CC[C@@H](C1)N(C(=O)c1cc(Cl)ccc1O)C2.
What is the InChIKey of (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is IDHAQCYTWCHWAL-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-12-18(13(2)27-22-12)11-23-8-14-3-5-16(10-23)24(9-14)20(26)17-7-15(21)4-6-19(17)25/h4,6-7,14,16,25H,3,5,8-11H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 389.88 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 133137641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).