N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide

C31H36N2O2 — CID 155563934

IUPACN-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O2/c1-22-29-19-25-13-14-26(34)20-28(25)31(22,2)16-18-33(29)17-15-30(35)32-21-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,20,22,27,29,34H,15-19,21H2,1-2H3,(H,32,35)/t22-,29+,31+/m0/s1
InChIKeyLUJZXARUKQUEFU-JOHVVKFNSA-N
MW468.64 g/mol
LogP5.25
Rot. Bonds7

About N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide

N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide (PubChem CID 155563934) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide.

Molecular Properties

Compound NameN-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide
PubChem CID155563934
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC NameN-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O2/c1-22-29-19-25-13-14-26(34)20-28(25)31(22,2)16-18-33(29)17-15-30(35)32-21-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,20,22,27,29,34H,15-19,21H2,1-2H3,(H,32,35)/t22-,29+,31+/m0/s1
InChIKeyLUJZXARUKQUEFU-JOHVVKFNSA-N
XLogP5.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide?
The IUPAC name of N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide (CID 155563934) is N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide.
What is the SMILES notation for N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide?
The canonical SMILES for N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide is C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide?
The InChIKey is LUJZXARUKQUEFU-JOHVVKFNSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-22-29-19-25-13-14-26(34)20-28(25)31(22,2)16-18-33(29)17-15-30(35)32-21-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,20,22,27,29,34H,15-19,21H2,1-2H3,(H,32,35)/t22-,29+,31+/m0/s1.
What are the key properties of N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide?
N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide has a molecular weight of 468.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide is sourced from PubChem (CID 155563934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).