(1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H26N4O2 — CID 70785582

IUPAC(1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc(-c3ccn[nH]3)o1)C2
InChIInChI=1S/C20H26N4O2/c1-14(2)8-10-24-16-4-3-15(20(24)25)11-23(12-16)13-17-5-6-19(26-17)18-7-9-21-22-18/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyVHHGVJFLGVBWJR-JKSUJKDBSA-N
MW354.45 g/mol
LogP3.06
Rot. Bonds5

About (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70785582) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70785582
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc(-c3ccn[nH]3)o1)C2
InChIInChI=1S/C20H26N4O2/c1-14(2)8-10-24-16-4-3-15(20(24)25)11-23(12-16)13-17-5-6-19(26-17)18-7-9-21-22-18/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyVHHGVJFLGVBWJR-JKSUJKDBSA-N
XLogP3.06
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1S,5R)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72913412
(1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135117329
(1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133117504
(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72881211
(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
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665468
(3S,4R)-4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
CID 56891453
(3S,4S)-4-cyclopropyl-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70742072
1-cyclopentyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperazin-2-one
CID 74231008
9-hydroxy-2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 72866038
3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 172873867
(3R,4R)-4-(azepan-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
CID 42286515

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70785582) is (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc(-c3ccn[nH]3)o1)C2.
What is the InChIKey of (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is VHHGVJFLGVBWJR-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14(2)8-10-24-16-4-3-15(20(24)25)11-23(12-16)13-17-5-6-19(26-17)18-7-9-21-22-18/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 354.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70785582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).