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

C28H43N3O2 — CID 155543969

IUPAC3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)(C)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C28H43N3O2/c1-28(2,3)27(33)30(19-20-8-5-4-6-9-20)14-15-31-24-12-13-25(31)18-23(17-24)21-10-7-11-22(16-21)26(29)32/h7,10-11,16,20,23-25H,4-6,8-9,12-15,17-19H2,1-3H3,(H2,29,32)/t23?,24-,25+
InChIKeyYRCFFDCYNJRTGN-QILAJZQNSA-N
MW453.67 g/mol
LogP4.95
Rot. Bonds7

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

3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 155543969) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID155543969
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)(C)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C28H43N3O2/c1-28(2,3)27(33)30(19-20-8-5-4-6-9-20)14-15-31-24-12-13-25(31)18-23(17-24)21-10-7-11-22(16-21)26(29)32/h7,10-11,16,20,23-25H,4-6,8-9,12-15,17-19H2,1-3H3,(H2,29,32)/t23?,24-,25+
InChIKeyYRCFFDCYNJRTGN-QILAJZQNSA-N
XLogP4.95
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

TD-1211
CID 67156338
4-[(S)-[(2S,5R)-2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl]phenylmethyl]-N,N-diethylbenzamide
CID 6604878
Azd-5213
CID 53342708
CID 49843530
CID 49843530
(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
CID 49873226
4-[(R)-(S)-8-Aza-bicyclo[3.2.1]oct-(3Z)-ylidene-phenyl-methyl]-N,N-diethyl-benzamide
CID 9820950
N,N-diethyl-4-[phenyl-[(1R,5S)-8-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
CID 10093250
N,N-Diethyl-4-[(8-phenethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-phenyl-methyl]-benzamide
CID 10205965
N-ethyl-4-((8-phenethyl-8-azabicyclo(3.2.1)oct-3-ylidene)phenylmethyl)benzamide
CID 10225885
(4-Propan-2-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 10452850
N,N-Diethyl-4-{(seqTrans)-phenyl[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl}benzamide
CID 11271551
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
CID 19769699

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 155543969) is 3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CC(C)(C)C(=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-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is YRCFFDCYNJRTGN-QILAJZQNSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-28(2,3)27(33)30(19-20-8-5-4-6-9-20)14-15-31-24-12-13-25(31)18-23(17-24)21-10-7-11-22(16-21)26(29)32/h7,10-11,16,20,23-25H,4-6,8-9,12-15,17-19H2,1-3H3,(H2,29,32)/t23?,24-,25+.
What are the key properties of 3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 453.67 g/mol, XLogP of 4.95, 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-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 155543969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).