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

C25H37N3O2 — CID 155532761

IUPAC3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C25H37N3O2/c1-18(29)27(17-19-6-3-2-4-7-19)12-13-28-23-10-11-24(28)16-22(15-23)20-8-5-9-21(14-20)25(26)30/h5,8-9,14,19,22-24H,2-4,6-7,10-13,15-17H2,1H3,(H2,26,30)/t22?,23-,24+
InChIKeySAKSBCIKFGAPLR-CWAQXLGLSA-N
MW411.59 g/mol
LogP3.92
Rot. Bonds7

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

3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 155532761) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID155532761
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C25H37N3O2/c1-18(29)27(17-19-6-3-2-4-7-19)12-13-28-23-10-11-24(28)16-22(15-23)20-8-5-9-21(14-20)25(26)30/h5,8-9,14,19,22-24H,2-4,6-7,10-13,15-17H2,1H3,(H2,26,30)/t22?,23-,24+
InChIKeySAKSBCIKFGAPLR-CWAQXLGLSA-N
XLogP3.92
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 155532761) is 3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1.
What is the InChIKey of 3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is SAKSBCIKFGAPLR-CWAQXLGLSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-18(29)27(17-19-6-3-2-4-7-19)12-13-28-23-10-11-24(28)16-22(15-23)20-8-5-9-21(14-20)25(26)30/h5,8-9,14,19,22-24H,2-4,6-7,10-13,15-17H2,1H3,(H2,26,30)/t22?,23-,24+.
What are the key properties of 3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 411.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 155532761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).