N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

C25H36N2O4 — CID 124945146

IUPACN-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(CN5CCOCC5)c4)OCC[C@@]31C2
InChIInChI=1S/C25H36N2O4/c1-16(28)26-23-24(2,3)19-13-20-22(31-9-6-25(20,23)14-19)17-4-5-21(29)18(12-17)15-27-7-10-30-11-8-27/h4-5,12,19-20,22-23,29H,6-11,13-15H2,1-3H3,(H,26,28)/t19-,20-,22-,23-,25-/m1/s1
InChIKeyBOVLCVCNHULFQV-HPUHJGTRSA-N
MW428.57 g/mol
LogP3.24
Rot. Bonds4

About N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 124945146) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID124945146
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC NameN-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(CN5CCOCC5)c4)OCC[C@@]31C2
InChIInChI=1S/C25H36N2O4/c1-16(28)26-23-24(2,3)19-13-20-22(31-9-6-25(20,23)14-19)17-4-5-21(29)18(12-17)15-27-7-10-30-11-8-27/h4-5,12,19-20,22-23,29H,6-11,13-15H2,1-3H3,(H,26,28)/t19-,20-,22-,23-,25-/m1/s1
InChIKeyBOVLCVCNHULFQV-HPUHJGTRSA-N
XLogP3.24
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide with MolForge

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Related Compounds

(1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
CID 125005595
N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 110135023
N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 110134902
(5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
CID 110134820
N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
CID 110134153
N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 110134994
N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 124953574
N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 110134480
N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 125000438
(1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
CID 124972359
N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124942670
4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide
CID 110153259

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 124945146) is N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(CN5CCOCC5)c4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is BOVLCVCNHULFQV-HPUHJGTRSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-16(28)26-23-24(2,3)19-13-20-22(31-9-6-25(20,23)14-19)17-4-5-21(29)18(12-17)15-27-7-10-30-11-8-27/h4-5,12,19-20,22-23,29H,6-11,13-15H2,1-3H3,(H,26,28)/t19-,20-,22-,23-,25-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 428.57 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10R)-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 124945146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).