2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide

C30H35N5O4 — CID 139987440

IUPAC2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
SMILESCc1noc(C)c1NC(=O)CN1CC2CCC(C1)N2CCCC(Oc1ccc(O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C30H35N5O4/c1-20-30(21(2)39-33-20)32-29(37)19-34-17-24-9-10-25(18-34)35(24)15-3-4-28(23-7-5-22(16-31)6-8-23)38-27-13-11-26(36)12-14-27/h5-8,11-14,24-25,28,36H,3-4,9-10,15,17-19H2,1-2H3,(H,32,37)
InChIKeyYEQUBIOEMXXPLZ-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.56
Rot. Bonds10

About 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide

2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide (PubChem CID 139987440) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
PubChem CID139987440
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
SMILESCc1noc(C)c1NC(=O)CN1CC2CCC(C1)N2CCCC(Oc1ccc(O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C30H35N5O4/c1-20-30(21(2)39-33-20)32-29(37)19-34-17-24-9-10-25(18-34)35(24)15-3-4-28(23-7-5-22(16-31)6-8-23)38-27-13-11-26(36)12-14-27/h5-8,11-14,24-25,28,36H,3-4,9-10,15,17-19H2,1-2H3,(H,32,37)
InChIKeyYEQUBIOEMXXPLZ-UHFFFAOYSA-N
XLogP4.56
TPSA114.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide with MolForge

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Related Compounds

8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235388
4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile
CID 22235684
4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile
CID 22235472
2-[8-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 139987426
4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile
CID 22235385
2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
CID 139987481
2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide
CID 139987478
N-(4-cyanophenyl)-2-(3,4-dimethylpiperidin-1-yl)acetamide
CID 115873454
N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide
CID 139987431
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 19530408
N-(4-cyanophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106669426
2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39951217

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
The IUPAC name of 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide (CID 139987440) is 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide.
What is the SMILES notation for 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
The canonical SMILES for 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide is Cc1noc(C)c1NC(=O)CN1CC2CCC(C1)N2CCCC(Oc1ccc(O)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
The InChIKey is YEQUBIOEMXXPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-20-30(21(2)39-33-20)32-29(37)19-34-17-24-9-10-25(18-34)35(24)15-3-4-28(23-7-5-22(16-31)6-8-23)38-27-13-11-26(36)12-14-27/h5-8,11-14,24-25,28,36H,3-4,9-10,15,17-19H2,1-2H3,(H,32,37).
What are the key properties of 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide has a molecular weight of 529.64 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide is sourced from PubChem (CID 139987440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).