(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H26N4O2 — CID 70714527

IUPAC(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCCc1cn[nH]c1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H26N4O2/c26-20(8-4-7-17-11-22-23-12-17)24-14-18-9-10-19(15-24)25(21(18)27)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,18-19H,4,7-10,13-15H2,(H,22,23)/t18-,19+/m0/s1
InChIKeyAHMDUNAXNJVAHJ-RBUKOAKNSA-N
MW366.46 g/mol
LogP2.38
Rot. Bonds6

About (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70714527) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70714527
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCCc1cn[nH]c1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H26N4O2/c26-20(8-4-7-17-11-22-23-12-17)24-14-18-9-10-19(15-24)25(21(18)27)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,18-19H,4,7-10,13-15H2,(H,22,23)/t18-,19+/m0/s1
InChIKeyAHMDUNAXNJVAHJ-RBUKOAKNSA-N
XLogP2.38
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72919928
(5aS,8aS)-5-benzyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155500735
(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164632539
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746571
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699
(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759645
(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70787459
(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120396
(2R)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid
CID 95555728
6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78080653

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70714527) is (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(CCCc1cn[nH]c1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O.
What is the InChIKey of (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is AHMDUNAXNJVAHJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-20(8-4-7-17-11-22-23-12-17)24-14-18-9-10-19(15-24)25(21(18)27)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,18-19H,4,7-10,13-15H2,(H,22,23)/t18-,19+/m0/s1.
What are the key properties of (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 366.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70714527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).