2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one

C25H35N3O3 — CID 162062855

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@@H]4CCCCC[C@H]4NCC(C)C)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H35N3O3/c1-16(2)14-26-21-7-5-4-6-8-23(21)31-19-10-11-20-18(13-19)15-28(25(20)30)22-12-9-17(3)27-24(22)29/h10-11,13,16,21-23,26H,3-9,12,14-15H2,1-2H3,(H,27,29)/t21-,22?,23-/m1/s1
InChIKeyZABMKBAUXGWPMO-OJVMETQDSA-N
MW425.57 g/mol
LogP3.76
Rot. Bonds6

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one (PubChem CID 162062855) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one
PubChem CID162062855
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@@H]4CCCCC[C@H]4NCC(C)C)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H35N3O3/c1-16(2)14-26-21-7-5-4-6-8-23(21)31-19-10-11-20-18(13-19)15-28(25(20)30)22-12-9-17(3)27-24(22)29/h10-11,13,16,21-23,26H,3-9,12,14-15H2,1-2H3,(H,27,29)/t21-,22?,23-/m1/s1
InChIKeyZABMKBAUXGWPMO-OJVMETQDSA-N
XLogP3.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one
CID 158947814
3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300261
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 162234827
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 162234825
5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 162225975
5-[(1R,2R)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 153245795
5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161146446
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(pyrimidin-5-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158037802
5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159062333
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(pyridin-3-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158076784
5-[(1S,2S)-2-[ethyl(methyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158638504
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 158412061

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one (CID 162062855) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@@H]4CCCCC[C@H]4NCC(C)C)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one?
The InChIKey is ZABMKBAUXGWPMO-OJVMETQDSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-16(2)14-26-21-7-5-4-6-8-23(21)31-19-10-11-20-18(13-19)15-28(25(20)30)22-12-9-17(3)27-24(22)29/h10-11,13,16,21-23,26H,3-9,12,14-15H2,1-2H3,(H,27,29)/t21-,22?,23-/m1/s1.
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one has a molecular weight of 425.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 162062855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).