(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C22H29N3O3 — CID 70746571

IUPAC(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C22H29N3O3/c1-16(26)23-11-9-18(10-12-23)21(27)24-14-19-7-8-20(15-24)25(22(19)28)13-17-5-3-2-4-6-17/h2-6,18-20H,7-15H2,1H3/t19-,20+/m0/s1
InChIKeyVRQNETQCNDFZAM-VQTJNVASSA-N
MW383.49 g/mol
LogP1.89
Rot. Bonds3

About (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70746571) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70746571
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C22H29N3O3/c1-16(26)23-11-9-18(10-12-23)21(27)24-14-19-7-8-20(15-24)25(22(19)28)13-17-5-3-2-4-6-17/h2-6,18-20H,7-15H2,1H3/t19-,20+/m0/s1
InChIKeyVRQNETQCNDFZAM-VQTJNVASSA-N
XLogP1.89
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164632539
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226
(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759645
(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120768
1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 22057902
(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70714527
(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 122131235
(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127552
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
1-(1-acetylpiperidine-4-carbonyl)-9-benzyl-1,9-diazaspiro[4.5]decan-10-one
CID 162637207
1-[4-[3-(3-chlorophenyl)azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 146150629

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70746571) is (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(=O)N1CCC(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3=O)CC1.
What is the InChIKey of (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is VRQNETQCNDFZAM-VQTJNVASSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16(26)23-11-9-18(10-12-23)21(27)24-14-19-7-8-20(15-24)25(22(19)28)13-17-5-3-2-4-6-17/h2-6,18-20H,7-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 383.49 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70746571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).