(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H22N2O3 — CID 70721556

IUPAC(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(O)cc1)C2
InChIInChI=1S/C17H22N2O3/c1-2-9-19-14-6-3-13(17(19)22)10-18(11-14)16(21)12-4-7-15(20)8-5-12/h4-5,7-8,13-14,20H,2-3,6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyVUTXHZWIWQFFPP-UONOGXRCSA-N
MW302.37 g/mol
LogP1.87
Rot. Bonds3

About (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70721556) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70721556
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(O)cc1)C2
InChIInChI=1S/C17H22N2O3/c1-2-9-19-14-6-3-13(17(19)22)10-18(11-14)16(21)12-4-7-15(20)8-5-12/h4-5,7-8,13-14,20H,2-3,6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyVUTXHZWIWQFFPP-UONOGXRCSA-N
XLogP1.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70737513
(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74237540
(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759785
(1R,5S)-3-(5-ethylsulfanylthiophene-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129092
(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133127368
(1R,5S)-6-propyl-3-[2-(2H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126072
(1R,5S)-3-(2,6-difluoro-3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115037
(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113638
(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133132481
(1R,5S)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118072
(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749102

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70721556) is (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(O)cc1)C2.
What is the InChIKey of (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is VUTXHZWIWQFFPP-UONOGXRCSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-9-19-14-6-3-13(17(19)22)10-18(11-14)16(21)12-4-7-15(20)8-5-12/h4-5,7-8,13-14,20H,2-3,6,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 302.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70721556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).