(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one

C20H29N3O — CID 161049744

IUPAC(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
SMILESCC1(C)C[C@@H]2CN(c3ccc(N4CCCCC4)cc3)[C@H]1CC(=O)N2
InChIInChI=1S/C20H29N3O/c1-20(2)13-15-14-23(18(20)12-19(24)21-15)17-8-6-16(7-9-17)22-10-4-3-5-11-22/h6-9,15,18H,3-5,10-14H2,1-2H3,(H,21,24)/t15-,18+/m1/s1
InChIKeyUBZABGQRYJDFRW-QAPCUYQASA-N
MW327.47 g/mol
LogP3.17
Rot. Bonds2

About (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one

(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one (PubChem CID 161049744) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one.

Molecular Properties

Compound Name(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
PubChem CID161049744
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
SMILESCC1(C)C[C@@H]2CN(c3ccc(N4CCCCC4)cc3)[C@H]1CC(=O)N2
InChIInChI=1S/C20H29N3O/c1-20(2)13-15-14-23(18(20)12-19(24)21-15)17-8-6-16(7-9-17)22-10-4-3-5-11-22/h6-9,15,18H,3-5,10-14H2,1-2H3,(H,21,24)/t15-,18+/m1/s1
InChIKeyUBZABGQRYJDFRW-QAPCUYQASA-N
XLogP3.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonan-3-one
CID 138543797
(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane
CID 163653681
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
2,5,5-trimethyl-1-(4-piperidin-1-ylphenyl)piperazine
CID 64940217
4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 138543752
4-[4-[(1R,5S)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]phenyl]morpholine
CID 138543852
4-phenyl-1-(4-pyrrolidin-1-ylphenyl)piperidine
CID 154349377
3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione
CID 82346642
5-(4-pyrrolidin-1-ylphenyl)imidazolidine-2,4-dione
CID 70596915
1-(4-piperidin-1-ylphenyl)piperidin-4-ol
CID 82090298
(4R)-4-methyl-3-(4-piperidin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 71576770
3-methyl-3-[2-oxo-2-[4-(4-piperidin-1-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 123790656

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one?
The IUPAC name of (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one (CID 161049744) is (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one.
What is the SMILES notation for (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one?
The canonical SMILES for (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one is CC1(C)C[C@@H]2CN(c3ccc(N4CCCCC4)cc3)[C@H]1CC(=O)N2.
What is the InChIKey of (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one?
The InChIKey is UBZABGQRYJDFRW-QAPCUYQASA-N. The full InChI is InChI=1S/C20H29N3O/c1-20(2)13-15-14-23(18(20)12-19(24)21-15)17-8-6-16(7-9-17)22-10-4-3-5-11-22/h6-9,15,18H,3-5,10-14H2,1-2H3,(H,21,24)/t15-,18+/m1/s1.
What are the key properties of (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one?
(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one has a molecular weight of 327.47 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one is sourced from PubChem (CID 161049744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).