3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H33N3O3 — CID 67183562

IUPAC3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CCc2ccccc2)C(=O)CO)c1
InChIInChI=1S/C26H33N3O3/c27-26(32)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)29(23)14-13-28(25(31)18-30)12-11-19-5-2-1-3-6-19/h1-8,15,22-24,30H,9-14,16-18H2,(H2,27,32)/t22?,23-,24+
InChIKeyGSSMSYOYNFKOTD-CWAQXLGLSA-N
MW435.57 g/mol
LogP2.56
Rot. Bonds9

About 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183562) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183562
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CCc2ccccc2)C(=O)CO)c1
InChIInChI=1S/C26H33N3O3/c27-26(32)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)29(23)14-13-28(25(31)18-30)12-11-19-5-2-1-3-6-19/h1-8,15,22-24,30H,9-14,16-18H2,(H2,27,32)/t22?,23-,24+
InChIKeyGSSMSYOYNFKOTD-CWAQXLGLSA-N
XLogP2.56
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183562) is 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CCc2ccccc2)C(=O)CO)c1.
What is the InChIKey of 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is GSSMSYOYNFKOTD-CWAQXLGLSA-N. The full InChI is InChI=1S/C26H33N3O3/c27-26(32)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)29(23)14-13-28(25(31)18-30)12-11-19-5-2-1-3-6-19/h1-8,15,22-24,30H,9-14,16-18H2,(H2,27,32)/t22?,23-,24+.
What are the key properties of 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).