3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H32N4O4 — CID 168961894

IUPAC3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CC[C@H](NCc2ccccc2)[C@@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C27H32N4O4/c1-2-30-13-12-22(28-15-18-6-4-3-5-7-18)24(17-30)35-20-8-9-21-19(14-20)16-31(27(21)34)23-10-11-25(32)29-26(23)33/h3-9,14,22-24,28H,2,10-13,15-17H2,1H3,(H,29,32,33)/t22-,23?,24-/m0/s1
InChIKeyOJLBOICVPBXNKM-OTKIHZFJSA-N
MW476.58 g/mol
LogP2.08
Rot. Bonds7

About 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168961894) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168961894
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CC[C@H](NCc2ccccc2)[C@@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C27H32N4O4/c1-2-30-13-12-22(28-15-18-6-4-3-5-7-18)24(17-30)35-20-8-9-21-19(14-20)16-31(27(21)34)23-10-11-25(32)29-26(23)33/h3-9,14,22-24,28H,2,10-13,15-17H2,1H3,(H,29,32,33)/t22-,23?,24-/m0/s1
InChIKeyOJLBOICVPBXNKM-OTKIHZFJSA-N
XLogP2.08
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione 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-[(3R,4R)-4-(benzylamino)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961846
3-[6-[(3S,4S)-4-(benzylamino)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961823
3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169012612
3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961873
3-[6-[(3S,4S)-4-(benzylamino)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961683
3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961918
3-[6-[4-(benzylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961900
3-[6-[1-benzyl-4-[(2-chlorophenyl)methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961690
3-[6-[(3R)-1-benzyl-4-[(2-chlorophenyl)methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961695
3-[6-[1-benzyl-4-(pyridin-3-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961687
3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169012613
3-[6-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961837

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168961894) is 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN1CC[C@H](NCc2ccccc2)[C@@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OJLBOICVPBXNKM-OTKIHZFJSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-2-30-13-12-22(28-15-18-6-4-3-5-7-18)24(17-30)35-20-8-9-21-19(14-20)16-31(27(21)34)23-10-11-25(32)29-26(23)33/h3-9,14,22-24,28H,2,10-13,15-17H2,1H3,(H,29,32,33)/t22-,23?,24-/m0/s1.
What are the key properties of 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 476.58 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168961894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).