(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

C21H23N5O2 — CID 72913412

IUPAC(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
SMILESO=C1[C@H]2CC[C@H](CN(Cc3ccc(-c4ccn[nH]4)o3)C2)N1Cc1ccccn1
InChIInChI=1S/C21H23N5O2/c27-21-15-4-5-17(26(21)12-16-3-1-2-9-22-16)13-25(11-15)14-18-6-7-20(28-18)19-8-10-23-24-19/h1-3,6-10,15,17H,4-5,11-14H2,(H,23,24)/t15-,17+/m0/s1
InChIKeyVIRQXSUSKNZZJL-DOTOQJQBSA-N
MW377.45 g/mol
LogP2.69
Rot. Bonds5

About (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

(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 (PubChem CID 72913412) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72913412
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(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
SMILESO=C1[C@H]2CC[C@H](CN(Cc3ccc(-c4ccn[nH]4)o3)C2)N1Cc1ccccn1
InChIInChI=1S/C21H23N5O2/c27-21-15-4-5-17(26(21)12-16-3-1-2-9-22-16)13-25(11-15)14-18-6-7-20(28-18)19-8-10-23-24-19/h1-3,6-10,15,17H,4-5,11-14H2,(H,23,24)/t15-,17+/m0/s1
InChIKeyVIRQXSUSKNZZJL-DOTOQJQBSA-N
XLogP2.69
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133117605
(1R,5S)-3-[(5-ethyl-2-pyridinyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133119338
(1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748076
(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
(1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70704265
(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 91939944
(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127552
(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127266
(1R,5S)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129538
(4S)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96574645
1-cyclopentyl-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperazin-2-one
CID 74231008

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2CC[C@H](CN(Cc3ccc(-c4ccn[nH]4)o3)C2)N1Cc1ccccn1.
What is the InChIKey of (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?
The InChIKey is VIRQXSUSKNZZJL-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-21-15-4-5-17(26(21)12-16-3-1-2-9-22-16)13-25(11-15)14-18-6-7-20(28-18)19-8-10-23-24-19/h1-3,6-10,15,17H,4-5,11-14H2,(H,23,24)/t15-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72913412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).