(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H26N4O — CID 72864222

IUPAC(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3ccc(-n4cccn4)cc3)C2)N1CC1CC1
InChIInChI=1S/C21H26N4O/c26-21-18-6-9-20(24(21)13-17-2-3-17)15-23(14-18)12-16-4-7-19(8-5-16)25-11-1-10-22-25/h1,4-5,7-8,10-11,17-18,20H,2-3,6,9,12-15H2/t18-,20+/m0/s1
InChIKeyYVZDREUZMSOOCP-AZUAARDMSA-N
MW350.47 g/mol
LogP2.71
Rot. Bonds5

About (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72864222) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72864222
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3ccc(-n4cccn4)cc3)C2)N1CC1CC1
InChIInChI=1S/C21H26N4O/c26-21-18-6-9-20(24(21)13-17-2-3-17)15-23(14-18)12-16-4-7-19(8-5-16)25-11-1-10-22-25/h1,4-5,7-8,10-11,17-18,20H,2-3,6,9,12-15H2/t18-,20+/m0/s1
InChIKeyYVZDREUZMSOOCP-AZUAARDMSA-N
XLogP2.71
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728103
(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72881211
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 63365329
(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72852081
(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726684
1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917477
(1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120834
3-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-ol
CID 114681410
(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729503
4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2738459
4-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine
CID 103576557

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72864222) is (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(Cc3ccc(-n4cccn4)cc3)C2)N1CC1CC1.
What is the InChIKey of (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is YVZDREUZMSOOCP-AZUAARDMSA-N. The full InChI is InChI=1S/C21H26N4O/c26-21-18-6-9-20(24(21)13-17-2-3-17)15-23(14-18)12-16-4-7-19(8-5-16)25-11-1-10-22-25/h1,4-5,7-8,10-11,17-18,20H,2-3,6,9,12-15H2/t18-,20+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 350.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72864222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).