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

C29H33N5O4 — CID 22235388

IUPAC8-[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
SMILESCc1noc(C)c1NC(=O)N1CC2CCC(C1)N2CCCC(Oc1ccc(O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C29H33N5O4/c1-19-28(20(2)38-32-19)31-29(36)33-17-23-9-10-24(18-33)34(23)15-3-4-27(22-7-5-21(16-30)6-8-22)37-26-13-11-25(35)12-14-26/h5-8,11-14,23-24,27,35H,3-4,9-10,15,17-18H2,1-2H3,(H,31,36)
InChIKeyKNVOMUMBAALRMT-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.15
Rot. Bonds8

About 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

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 (PubChem CID 22235388) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID22235388
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name8-[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
SMILESCc1noc(C)c1NC(=O)N1CC2CCC(C1)N2CCCC(Oc1ccc(O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C29H33N5O4/c1-19-28(20(2)38-32-19)31-29(36)33-17-23-9-10-24(18-33)34(23)15-3-4-27(22-7-5-21(16-30)6-8-22)37-26-13-11-25(35)12-14-26/h5-8,11-14,23-24,27,35H,3-4,9-10,15,17-18H2,1-2H3,(H,31,36)
InChIKeyKNVOMUMBAALRMT-UHFFFAOYSA-N
XLogP5.15
TPSA114.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1NC(=O)N1CC2CCC(C1)N2CCCC(Oc1ccc(O)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 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?
The InChIKey is KNVOMUMBAALRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-19-28(20(2)38-32-19)31-29(36)33-17-23-9-10-24(18-33)34(23)15-3-4-27(22-7-5-21(16-30)6-8-22)37-26-13-11-25(35)12-14-26/h5-8,11-14,23-24,27,35H,3-4,9-10,15,17-18H2,1-2H3,(H,31,36).
What are the key properties of 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?
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 has a molecular weight of 515.61 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22235388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).