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

C18H19N7O — CID 72916913

IUPAC(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(c3ncnc4nc[nH]c34)C2)N1Cc1ccccn1
InChIInChI=1S/C18H19N7O/c26-18-12-4-5-14(25(18)8-13-3-1-2-6-19-13)9-24(7-12)17-15-16(21-10-20-15)22-11-23-17/h1-3,6,10-12,14H,4-5,7-9H2,(H,20,21,22,23)/t12-,14+/m0/s1
InChIKeyBEQVXPSANCUICV-GXTWGEPZSA-N
MW349.40 g/mol
LogP1.38
Rot. Bonds3

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

(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72916913) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is (1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72916913
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(c3ncnc4nc[nH]c34)C2)N1Cc1ccccn1
InChIInChI=1S/C18H19N7O/c26-18-12-4-5-14(25(18)8-13-3-1-2-6-19-13)9-24(7-12)17-15-16(21-10-20-15)22-11-23-17/h1-3,6,10-12,14H,4-5,7-9H2,(H,20,21,22,23)/t12-,14+/m0/s1
InChIKeyBEQVXPSANCUICV-GXTWGEPZSA-N
XLogP1.38
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70775009
(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779795
(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-ethyl-2-pyridinyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133119338
(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 91939944
(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-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133117605
(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
6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156606155
(1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72845325
(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858115
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72916913) is (1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(c3ncnc4nc[nH]c34)C2)N1Cc1ccccn1.
What is the InChIKey of (1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is BEQVXPSANCUICV-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H19N7O/c26-18-12-4-5-14(25(18)8-13-3-1-2-6-19-13)9-24(7-12)17-15-16(21-10-20-15)22-11-23-17/h1-3,6,10-12,14H,4-5,7-9H2,(H,20,21,22,23)/t12-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 349.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72916913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).