(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H26N4O2 — CID 70721445

IUPAC(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCNc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3=O)ccn1
InChIInChI=1S/C19H26N4O2/c1-13(2)7-9-23-16-5-4-15(19(23)25)11-22(12-16)18(24)14-6-8-21-17(10-14)20-3/h6-8,10,15-16H,4-5,9,11-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyABKWCBWWBWWXKA-JKSUJKDBSA-N
MW342.44 g/mol
LogP2.15
Rot. Bonds4

About (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70721445) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70721445
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCNc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3=O)ccn1
InChIInChI=1S/C19H26N4O2/c1-13(2)7-9-23-16-5-4-15(19(23)25)11-22(12-16)18(24)14-6-8-21-17(10-14)20-3/h6-8,10,15-16H,4-5,9,11-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyABKWCBWWBWWXKA-JKSUJKDBSA-N
XLogP2.15
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713239
(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129653
(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747621
(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72838940
(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748129
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methylimidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129399
1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
CID 72874367
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 94367175
[2-(methylamino)-4-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 62181147
(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858115
6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 156605837
(1S,5R)-3-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72894763

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70721445) is (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CNc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3=O)ccn1.
What is the InChIKey of (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is ABKWCBWWBWWXKA-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13(2)7-9-23-16-5-4-15(19(23)25)11-22(12-16)18(24)14-6-8-21-17(10-14)20-3/h6-8,10,15-16H,4-5,9,11-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 342.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70721445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).