(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C22H35N3O4 — CID 155220547

IUPAC(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCOc1ccc(N2C[C@H]3CN(C(=O)N(CCO)CCO)C[C@@H]2C(C)(C)C3)cc1
InChIInChI=1S/C22H35N3O4/c1-4-29-19-7-5-18(6-8-19)25-15-17-13-22(2,3)20(25)16-24(14-17)21(28)23(9-11-26)10-12-27/h5-8,17,20,26-27H,4,9-16H2,1-3H3/t17-,20-/m1/s1
InChIKeyQDTXVSVWDCNNMA-YLJYHZDGSA-N
MW405.54 g/mol
LogP2.03
Rot. Bonds7

About (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 155220547) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID155220547
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCOc1ccc(N2C[C@H]3CN(C(=O)N(CCO)CCO)C[C@@H]2C(C)(C)C3)cc1
InChIInChI=1S/C22H35N3O4/c1-4-29-19-7-5-18(6-8-19)25-15-17-13-22(2,3)20(25)16-24(14-17)21(28)23(9-11-26)10-12-27/h5-8,17,20,26-27H,4,9-16H2,1-3H3/t17-,20-/m1/s1
InChIKeyQDTXVSVWDCNNMA-YLJYHZDGSA-N
XLogP2.03
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 155220547) is (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CCOc1ccc(N2C[C@H]3CN(C(=O)N(CCO)CCO)C[C@@H]2C(C)(C)C3)cc1.
What is the InChIKey of (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is QDTXVSVWDCNNMA-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-4-29-19-7-5-18(6-8-19)25-15-17-13-22(2,3)20(25)16-24(14-17)21(28)23(9-11-26)10-12-27/h5-8,17,20,26-27H,4,9-16H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 155220547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).