3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H34N4O4 — CID 169012613

IUPAC3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CN(Cc5ccccc5)CC[C@H]4NCC4CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C29H34N4O4/c34-27-11-10-25(28(35)31-27)33-17-21-14-22(8-9-23(21)29(33)36)37-26-18-32(16-20-4-2-1-3-5-20)13-12-24(26)30-15-19-6-7-19/h1-5,8-9,14,19,24-26,30H,6-7,10-13,15-18H2,(H,31,34,35)/t24-,25?,26-/m1/s1
InChIKeyDSNQILGOFGAKPE-NCKFGJJNSA-N
MW502.62 g/mol
LogP2.47
Rot. Bonds8

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

3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169012613) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169012613
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CN(Cc5ccccc5)CC[C@H]4NCC4CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C29H34N4O4/c34-27-11-10-25(28(35)31-27)33-17-21-14-22(8-9-23(21)29(33)36)37-26-18-32(16-20-4-2-1-3-5-20)13-12-24(26)30-15-19-6-7-19/h1-5,8-9,14,19,24-26,30H,6-7,10-13,15-18H2,(H,31,34,35)/t24-,25?,26-/m1/s1
InChIKeyDSNQILGOFGAKPE-NCKFGJJNSA-N
XLogP2.47
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.47
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-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961874
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
N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide
CID 169012592
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-[1-benzyl-4-(pyridin-2-ylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961837
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-[(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-[4-(benzylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961900
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-[4-(ethylamino)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961700

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169012613) is 3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CN(Cc5ccccc5)CC[C@H]4NCC4CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DSNQILGOFGAKPE-NCKFGJJNSA-N. The full InChI is InChI=1S/C29H34N4O4/c34-27-11-10-25(28(35)31-27)33-17-21-14-22(8-9-23(21)29(33)36)37-26-18-32(16-20-4-2-1-3-5-20)13-12-24(26)30-15-19-6-7-19/h1-5,8-9,14,19,24-26,30H,6-7,10-13,15-18H2,(H,31,34,35)/t24-,25?,26-/m1/s1.
What are the key properties of 3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 502.62 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R,4R)-1-benzyl-4-(cyclopropylmethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169012613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).