[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C22H24N6O — CID 72842508

IUPAC[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncn[nH]1)N1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2
InChIInChI=1S/C22H24N6O/c29-22(20-7-2-1-6-19(20)21-24-15-25-26-21)28-12-16-8-9-18(28)14-27(11-16)13-17-5-3-4-10-23-17/h1-7,10,15-16,18H,8-9,11-14H2,(H,24,25,26)/t16-,18+/m0/s1
InChIKeyMYOFGZXTYHKVEZ-FUHWJXTLSA-N
MW388.47 g/mol
LogP2.60
Rot. Bonds4

About [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 72842508) has the molecular formula C22H24N6O and a molecular weight of 388.47 g/mol. Its IUPAC name is [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID72842508
Molecular FormulaC22H24N6O
Molecular Weight388.47 g/mol
Exact Mass388.20
IUPAC Name[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncn[nH]1)N1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2
InChIInChI=1S/C22H24N6O/c29-22(20-7-2-1-6-19(20)21-24-15-25-26-21)28-12-16-8-9-18(28)14-27(11-16)13-17-5-3-4-10-23-17/h1-7,10,15-16,18H,8-9,11-14H2,(H,24,25,26)/t16-,18+/m0/s1
InChIKeyMYOFGZXTYHKVEZ-FUHWJXTLSA-N
XLogP2.60
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone with MolForge

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Related Compounds

1-methyl-5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
CID 70768795
(3,5-difluorophenyl)-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72931454
6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 164639122
1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone
CID 72930522
[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 70758419
(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72877398
(5-methoxyfuran-2-yl)-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164643386
3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 70784653
[3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156604793
(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72841840
[2-(1H-imidazol-2-yl)phenyl]-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70749127
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70719751

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 72842508) is [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is O=C(c1ccccc1-c1ncn[nH]1)N1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2.
What is the InChIKey of [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is MYOFGZXTYHKVEZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H24N6O/c29-22(20-7-2-1-6-19(20)21-24-15-25-26-21)28-12-16-8-9-18(28)14-27(11-16)13-17-5-3-4-10-23-17/h1-7,10,15-16,18H,8-9,11-14H2,(H,24,25,26)/t16-,18+/m0/s1.
What are the key properties of [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 388.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 72842508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).