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

C28H32N4O4 — CID 169012612

IUPAC3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CN(C5CC5)CC[C@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H32N4O4/c33-26-11-10-24(27(34)30-26)32-16-19-14-21(8-9-22(19)28(32)35)36-25-17-31(20-6-7-20)13-12-23(25)29-15-18-4-2-1-3-5-18/h1-5,8-9,14,20,23-25,29H,6-7,10-13,15-17H2,(H,30,33,34)/t23-,24?,25-/m1/s1
InChIKeyFZFXNQIVHBAHHH-VSPQQOHGSA-N
MW488.59 g/mol
LogP2.22
Rot. Bonds7

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

3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169012612) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169012612
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CN(C5CC5)CC[C@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H32N4O4/c33-26-11-10-24(27(34)30-26)32-16-19-14-21(8-9-22(19)28(32)35)36-25-17-31(20-6-7-20)13-12-23(25)29-15-18-4-2-1-3-5-18/h1-5,8-9,14,20,23-25,29H,6-7,10-13,15-17H2,(H,30,33,34)/t23-,24?,25-/m1/s1
InChIKeyFZFXNQIVHBAHHH-VSPQQOHGSA-N
XLogP2.22
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961894
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-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961918
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-[(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-(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-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296752
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169012612) is 3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CN(C5CC5)CC[C@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FZFXNQIVHBAHHH-VSPQQOHGSA-N. The full InChI is InChI=1S/C28H32N4O4/c33-26-11-10-24(27(34)30-26)32-16-19-14-21(8-9-22(19)28(32)35)36-25-17-31(20-6-7-20)13-12-23(25)29-15-18-4-2-1-3-5-18/h1-5,8-9,14,20,23-25,29H,6-7,10-13,15-17H2,(H,30,33,34)/t23-,24?,25-/m1/s1.
What are the key properties of 3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 488.59 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169012612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).