(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C20H31N3O3 — CID 158919810

IUPAC(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCOc1ccc(N2CC3CN(C(=O)NCCO)C[C@@H]2C(C)(C)C3)cc1
InChIInChI=1S/C20H31N3O3/c1-4-26-17-7-5-16(6-8-17)23-13-15-11-20(2,3)18(23)14-22(12-15)19(25)21-9-10-24/h5-8,15,18,24H,4,9-14H2,1-3H3,(H,21,25)/t15?,18-/m1/s1
InChIKeyJHRQBUNFYYNNFA-KPMSDPLLSA-N
MW361.49 g/mol
LogP2.32
Rot. Bonds5

About (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 158919810) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID158919810
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCOc1ccc(N2CC3CN(C(=O)NCCO)C[C@@H]2C(C)(C)C3)cc1
InChIInChI=1S/C20H31N3O3/c1-4-26-17-7-5-16(6-8-17)23-13-15-11-20(2,3)18(23)14-22(12-15)19(25)21-9-10-24/h5-8,15,18,24H,4,9-14H2,1-3H3,(H,21,25)/t15?,18-/m1/s1
InChIKeyJHRQBUNFYYNNFA-KPMSDPLLSA-N
XLogP2.32
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 155220578
N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 162699541
(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220547
(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220791
(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 142556060
1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile
CID 148634843
(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
CID 138543776
[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
CID 159489901
(5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 166949070
(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane
CID 155627928
(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
CID 138552251
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 138551718

Frequently Asked Questions

What is the IUPAC name of (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 158919810) is (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CCOc1ccc(N2CC3CN(C(=O)NCCO)C[C@@H]2C(C)(C)C3)cc1.
What is the InChIKey of (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is JHRQBUNFYYNNFA-KPMSDPLLSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-4-26-17-7-5-16(6-8-17)23-13-15-11-20(2,3)18(23)14-22(12-15)19(25)21-9-10-24/h5-8,15,18,24H,4,9-14H2,1-3H3,(H,21,25)/t15?,18-/m1/s1.
What are the key properties of (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 158919810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).