(1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

C16H21N3O2 — CID 50974392

IUPAC(1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2[C@H]3CCNC[C@@H]2CC3)cc1
InChIInChI=1S/C16H21N3O2/c1-11(20)12-2-4-13(5-3-12)18-16(21)19-14-6-7-15(19)10-17-9-8-14/h2-5,14-15,17H,6-10H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyIWOGDYQOZCXPJL-CABCVRRESA-N
MW287.36 g/mol
LogP2.25
Rot. Bonds2

About (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

(1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide (PubChem CID 50974392) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
PubChem CID50974392
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2[C@H]3CCNC[C@@H]2CC3)cc1
InChIInChI=1S/C16H21N3O2/c1-11(20)12-2-4-13(5-3-12)18-16(21)19-14-6-7-15(19)10-17-9-8-14/h2-5,14-15,17H,6-10H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyIWOGDYQOZCXPJL-CABCVRRESA-N
XLogP2.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63762447
N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 128753344
4-acetyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449499
N-(4-acetylphenyl)-3-methylpyrrolidine-1-carboxamide
CID 61347422
4-[(2,6-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61191051
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 125168730
1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 75595253
N-(4-acetylphenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109653
N-(4-acetylphenyl)-3-piperidin-4-yloxypropanamide
CID 63905254
4-N-(4-acetylphenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043399
N-(4-acetylphenyl)-4-methylpiperazine-1-carboxamide
CID 47127479

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
The IUPAC name of (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide (CID 50974392) is (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide.
What is the SMILES notation for (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
The canonical SMILES for (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide is CC(=O)c1ccc(NC(=O)N2[C@H]3CCNC[C@@H]2CC3)cc1.
What is the InChIKey of (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
The InChIKey is IWOGDYQOZCXPJL-CABCVRRESA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(20)12-2-4-13(5-3-12)18-16(21)19-14-6-7-15(19)10-17-9-8-14/h2-5,14-15,17H,6-10H2,1H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
(1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide is sourced from PubChem (CID 50974392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).