(1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H27N5O2 — CID 133117605

IUPAC(1S,5R)-3-[(5-pyrazolidin-3-ylfuran-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(C4CCNN4)o3)C2)N1Cc1ccccn1
InChIInChI=1S/C21H27N5O2/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/h1-3,6-7,9,15,17,19,23-24H,4-5,8,10-14H2/t15-,17+,19?/m0/s1
InChIKeyLJMNNTOWMMNDLG-NADDXPSSSA-N
MW381.48 g/mol
LogP1.84
Rot. Bonds5

About (1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133117605) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133117605
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(1S,5R)-3-[(5-pyrazolidin-3-ylfuran-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(C4CCNN4)o3)C2)N1Cc1ccccn1
InChIInChI=1S/C21H27N5O2/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/h1-3,6-7,9,15,17,19,23-24H,4-5,8,10-14H2/t15-,17+,19?/m0/s1
InChIKeyLJMNNTOWMMNDLG-NADDXPSSSA-N
XLogP1.84
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (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) is (1S,5R)-3-[(5-pyrazolidin-3-ylfuran-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-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[(5-pyrazolidin-3-ylfuran-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(C4CCNN4)o3)C2)N1Cc1ccccn1.
What is the InChIKey of (1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is LJMNNTOWMMNDLG-NADDXPSSSA-N. The full InChI is InChI=1S/C21H27N5O2/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/h1-3,6-7,9,15,17,19,23-24H,4-5,8,10-14H2/t15-,17+,19?/m0/s1.
What are the key properties of (1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 381.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133117605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).