5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C28H32N4O2 — CID 165091066

IUPAC5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C4C[C@H]5CNC[C@@H](C4)N5Cc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H32N4O2/c1-18-7-10-26(27(33)30-18)32-17-22-11-20(8-9-25(22)28(32)34)21-12-23-14-29-15-24(13-21)31(23)16-19-5-3-2-4-6-19/h2-6,8-9,11,21,23-24,26,29H,1,7,10,12-17H2,(H,30,33)/t21?,23-,24+,26?
InChIKeyAVRKGEHMRKDMHC-YNNSIYNSSA-N
MW456.59 g/mol
LogP3.15
Rot. Bonds4

About 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 165091066) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID165091066
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C4C[C@H]5CNC[C@@H](C4)N5Cc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H32N4O2/c1-18-7-10-26(27(33)30-18)32-17-22-11-20(8-9-25(22)28(32)34)21-12-23-14-29-15-24(13-21)31(23)16-19-5-3-2-4-6-19/h2-6,8-9,11,21,23-24,26,29H,1,7,10,12-17H2,(H,30,33)/t21?,23-,24+,26?
InChIKeyAVRKGEHMRKDMHC-YNNSIYNSSA-N
XLogP3.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-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

3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577807
5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167258222
3-[6-[(2S,4S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155660789
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
(3R)-3-[6-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166778594
5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167257458
3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293460
5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170074855
2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonitrile
CID 159442512
3-[6-[(6S)-6-[benzyl(methyl)amino]oxepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174005944
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one
CID 138577794
5-acetyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165102713

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 165091066) is 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(C4C[C@H]5CNC[C@@H](C4)N5Cc4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is AVRKGEHMRKDMHC-YNNSIYNSSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-18-7-10-26(27(33)30-18)32-17-22-11-20(8-9-25(22)28(32)34)21-12-23-14-29-15-24(13-21)31(23)16-19-5-3-2-4-6-19/h2-6,8-9,11,21,23-24,26,29H,1,7,10,12-17H2,(H,30,33)/t21?,23-,24+,26?.
What are the key properties of 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 456.59 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 165091066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).