(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H23N7O2 — CID 70787459

IUPAC(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCCn1cnnn1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2=O
InChIInChI=1S/C18H23N7O2/c26-17(5-3-9-24-13-20-21-22-24)23-10-14-6-7-16(12-23)25(18(14)27)11-15-4-1-2-8-19-15/h1-2,4,8,13-14,16H,3,5-7,9-12H2/t14-,16+/m0/s1
InChIKeyQUYXRGFTLOOZBF-GOEBONIOSA-N
MW369.43 g/mol
LogP0.50
Rot. Bonds6

About (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70787459) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70787459
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCCn1cnnn1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2=O
InChIInChI=1S/C18H23N7O2/c26-17(5-3-9-24-13-20-21-22-24)23-10-14-6-7-16(12-23)25(18(14)27)11-15-4-1-2-8-19-15/h1-2,4,8,13-14,16H,3,5-7,9-12H2/t14-,16+/m0/s1
InChIKeyQUYXRGFTLOOZBF-GOEBONIOSA-N
XLogP0.50
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-oxo-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]-1,3-oxazolidin-2-one
CID 133118365
(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-chlorothiophene-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164636275
(1S,5R)-3-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72891410
(1R,5S)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129538
(1S,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72857047
(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858115
(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70714527
(1R,5S)-3-[(5-ethyl-2-pyridinyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133119338
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-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72913412

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70787459) is (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(CCCn1cnnn1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2=O.
What is the InChIKey of (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is QUYXRGFTLOOZBF-GOEBONIOSA-N. The full InChI is InChI=1S/C18H23N7O2/c26-17(5-3-9-24-13-20-21-22-24)23-10-14-6-7-16(12-23)25(18(14)27)11-15-4-1-2-8-19-15/h1-2,4,8,13-14,16H,3,5-7,9-12H2/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 369.43 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70787459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).