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

C24H35N3O3 — CID 67184580

IUPAC3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCC2)C(=O)CO)c1
InChIInChI=1S/C24H35N3O3/c25-24(30)19-7-3-6-18(12-19)20-13-21-8-9-22(14-20)27(21)11-10-26(23(29)16-28)15-17-4-1-2-5-17/h3,6-7,12,17,20-22,28H,1-2,4-5,8-11,13-16H2,(H2,25,30)/t20?,21-,22+
InChIKeyLBSVQPOXQQAHDE-FRIKZZABSA-N
MW413.56 g/mol
LogP2.51
Rot. Bonds8

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

3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67184580) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67184580
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCC2)C(=O)CO)c1
InChIInChI=1S/C24H35N3O3/c25-24(30)19-7-3-6-18(12-19)20-13-21-8-9-22(14-20)27(21)11-10-26(23(29)16-28)15-17-4-1-2-5-17/h3,6-7,12,17,20-22,28H,1-2,4-5,8-11,13-16H2,(H2,25,30)/t20?,21-,22+
InChIKeyLBSVQPOXQQAHDE-FRIKZZABSA-N
XLogP2.51
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

TD-1211
CID 67156338
Axelopran sulfate
CID 67157108
3-[(1R,5S)-8-[3-[2-ethylbutyl-(2-hydroxyacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 25181445
3-[(1S,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67182916
3-[(1S,5R)-8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183538
3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183562
3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183680
3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184545
3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184933
3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 121432154
3-[(1R,5R)-8-heptyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 137634747
3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155532761

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67184580) is 3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCC2)C(=O)CO)c1.
What is the InChIKey of 3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is LBSVQPOXQQAHDE-FRIKZZABSA-N. The full InChI is InChI=1S/C24H35N3O3/c25-24(30)19-7-3-6-18(12-19)20-13-21-8-9-22(14-20)27(21)11-10-26(23(29)16-28)15-17-4-1-2-5-17/h3,6-7,12,17,20-22,28H,1-2,4-5,8-11,13-16H2,(H2,25,30)/t20?,21-,22+.
What are the key properties of 3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 413.56 g/mol, XLogP of 2.51, 8 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-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67184580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).