(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane

C22H32N4O — CID 138552251

IUPAC(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCCOc1ccc(N2C[C@H]3CN(CCc4cn[nH]c4)CC2C(C)(C)C3)cc1
InChIInChI=1S/C22H32N4O/c1-4-27-20-7-5-19(6-8-20)26-15-18-11-22(2,3)21(26)16-25(14-18)10-9-17-12-23-24-13-17/h5-8,12-13,18,21H,4,9-11,14-16H2,1-3H3,(H,23,24)/t18-,21?/m1/s1
InChIKeyCNKLBKJRADFVPR-ITUIMRKVSA-N
MW368.53 g/mol
LogP3.59
Rot. Bonds6

About (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane

(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 138552251) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID138552251
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCCOc1ccc(N2C[C@H]3CN(CCc4cn[nH]c4)CC2C(C)(C)C3)cc1
InChIInChI=1S/C22H32N4O/c1-4-27-20-7-5-19(6-8-20)26-15-18-11-22(2,3)21(26)16-25(14-18)10-9-17-12-23-24-13-17/h5-8,12-13,18,21H,4,9-11,14-16H2,1-3H3,(H,23,24)/t18-,21?/m1/s1
InChIKeyCNKLBKJRADFVPR-ITUIMRKVSA-N
XLogP3.59
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane (CID 138552251) is (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane is CCOc1ccc(N2C[C@H]3CN(CCc4cn[nH]c4)CC2C(C)(C)C3)cc1.
What is the InChIKey of (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is CNKLBKJRADFVPR-ITUIMRKVSA-N. The full InChI is InChI=1S/C22H32N4O/c1-4-27-20-7-5-19(6-8-20)26-15-18-11-22(2,3)21(26)16-25(14-18)10-9-17-12-23-24-13-17/h5-8,12-13,18,21H,4,9-11,14-16H2,1-3H3,(H,23,24)/t18-,21?/m1/s1.
What are the key properties of (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 368.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 138552251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).