(1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]

C20H30N2O — CID 155211496

IUPAC(1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]
SMILESCCOc1ccc(N2C[C@@H]3CC4(CCCCC4)[C@H]2CCN3)cc1
InChIInChI=1S/C20H30N2O/c1-2-23-18-8-6-17(7-9-18)22-15-16-14-20(11-4-3-5-12-20)19(22)10-13-21-16/h6-9,16,19,21H,2-5,10-15H2,1H3/t16-,19+/m0/s1
InChIKeyZCAOXDSHLHYYDC-QFBILLFUSA-N
MW314.47 g/mol
LogP3.98
Rot. Bonds3

About (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]

(1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane] (PubChem CID 155211496) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane].

Molecular Properties

Compound Name(1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]
PubChem CID155211496
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]
SMILESCCOc1ccc(N2C[C@@H]3CC4(CCCCC4)[C@H]2CCN3)cc1
InChIInChI=1S/C20H30N2O/c1-2-23-18-8-6-17(7-9-18)22-15-16-14-20(11-4-3-5-12-20)19(22)10-13-21-16/h6-9,16,19,21H,2-5,10-15H2,1H3/t16-,19+/m0/s1
InChIKeyZCAOXDSHLHYYDC-QFBILLFUSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane] with MolForge

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Related Compounds

(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane
CID 155220705
(6R,8R)-4-(4-ethoxyphenyl)-1,8-dimethyl-4,9-diazatricyclo[4.2.2.03,8]decane
CID 146613170
1-(4-ethoxyphenyl)-2,5-dimethylpiperazine
CID 64951879
3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane
CID 64941701
1-(4-ethoxyphenyl)-2,5-di(propan-2-yl)piperazine
CID 64952074
9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 155220578
(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220547
(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 158919810
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
1-(4-ethoxyphenoxy)cyclohexane-1-carboxylic acid
CID 82133597
1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile
CID 148634843
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]?
The IUPAC name of (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane] (CID 155211496) is (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane].
What is the SMILES notation for (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]?
The canonical SMILES for (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane] is CCOc1ccc(N2C[C@@H]3CC4(CCCCC4)[C@H]2CCN3)cc1.
What is the InChIKey of (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]?
The InChIKey is ZCAOXDSHLHYYDC-QFBILLFUSA-N. The full InChI is InChI=1S/C20H30N2O/c1-2-23-18-8-6-17(7-9-18)22-15-16-14-20(11-4-3-5-12-20)19(22)10-13-21-16/h6-9,16,19,21H,2-5,10-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]?
(1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane] has a molecular weight of 314.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane] is sourced from PubChem (CID 155211496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).