(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

C21H26N4O2 — CID 72894763

IUPAC(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
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cnc(-c3ccco3)nc1)C2
InChIInChI=1S/C21H26N4O2/c1-15(2)7-8-25-18-6-5-17(21(25)26)13-24(14-18)12-16-10-22-20(23-11-16)19-4-3-9-27-19/h3-4,7,9-11,17-18H,5-6,8,12-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyPFPWLVJVSQBILP-ZWKOTPCHSA-N
MW366.47 g/mol
LogP3.13
Rot. Bonds5

About (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

(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 (PubChem CID 72894763) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72894763
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(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
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cnc(-c3ccco3)nc1)C2
InChIInChI=1S/C21H26N4O2/c1-15(2)7-8-25-18-6-5-17(21(25)26)13-24(14-18)12-16-10-22-20(23-11-16)19-4-3-9-27-19/h3-4,7,9-11,17-18H,5-6,8,12-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyPFPWLVJVSQBILP-ZWKOTPCHSA-N
XLogP3.13
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70740687
(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)-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
(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
(3R,4R)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-4-(pyrimidin-2-ylamino)piperidin-3-ol
CID 118766424
(1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77082006
(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721445
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
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134611
(1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713239
[1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 56917412
4-[1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 135882171

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cnc(-c3ccco3)nc1)C2.
What is the InChIKey of (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?
The InChIKey is PFPWLVJVSQBILP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(2)7-8-25-18-6-5-17(21(25)26)13-24(14-18)12-16-10-22-20(23-11-16)19-4-3-9-27-19/h3-4,7,9-11,17-18H,5-6,8,12-14H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72894763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).