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

C29H41N3O3 — CID 68549443

IUPAC3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC23CC4CC(CC(C4)C2)C3)C(=O)CO)c1
InChIInChI=1S/C29H41N3O3/c30-28(35)23-3-1-2-22(11-23)24-12-25-4-5-26(13-24)32(25)7-6-31(27(34)17-33)18-29-14-19-8-20(15-29)10-21(9-19)16-29/h1-3,11,19-21,24-26,33H,4-10,12-18H2,(H2,30,35)/t19?,20?,21?,24?,25-,26+,29?
InChIKeyKISCXSLCDIOGAZ-JLLNLKQDSA-N
MW479.67 g/mol
LogP3.53
Rot. Bonds8

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

3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 68549443) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID68549443
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC23CC4CC(CC(C4)C2)C3)C(=O)CO)c1
InChIInChI=1S/C29H41N3O3/c30-28(35)23-3-1-2-22(11-23)24-12-25-4-5-26(13-24)32(25)7-6-31(27(34)17-33)18-29-14-19-8-20(15-29)10-21(9-19)16-29/h1-3,11,19-21,24-26,33H,4-10,12-18H2,(H2,30,35)/t19?,20?,21?,24?,25-,26+,29?
InChIKeyKISCXSLCDIOGAZ-JLLNLKQDSA-N
XLogP3.53
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184126
3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183266
3-[8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896205
3-[8-[3-[benzyl-(2-hydroxyacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896237
N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67183156
3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 134149376
3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184284
3-[8-[2-[cyclohexylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183776
3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 143770530
3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 25212392
3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 68547343
3-[8-[2-[cyclobutylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184025

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 68549443) is 3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[1-adamantylmethyl-(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(CC23CC4CC(CC(C4)C2)C3)C(=O)CO)c1.
What is the InChIKey of 3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is KISCXSLCDIOGAZ-JLLNLKQDSA-N. The full InChI is InChI=1S/C29H41N3O3/c30-28(35)23-3-1-2-22(11-23)24-12-25-4-5-26(13-24)32(25)7-6-31(27(34)17-33)18-29-14-19-8-20(15-29)10-21(9-19)16-29/h1-3,11,19-21,24-26,33H,4-10,12-18H2,(H2,30,35)/t19?,20?,21?,24?,25-,26+,29?.
What are the key properties of 3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 479.67 g/mol, XLogP of 3.53, 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-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 68549443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).