3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile

About 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile

3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile (PubChem CID 175874215) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name	3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile
PubChem CID	175874215
Molecular Formula	C26H32N4O4
Molecular Weight	464.57 g/mol
Exact Mass	464.24
IUPAC Name	3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile
SMILES	CC1(C#N)CC(CN[C@H]2CCCC[C@H]2Oc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1
InChI	InChI=1S/C26H32N4O4/c1-26(15-27)11-16(12-26)13-28-20-4-2-3-5-22(20)34-18-6-7-19-17(10-18)14-30(25(19)33)21-8-9-23(31)29-24(21)32/h6-7,10,16,20-22,28H,2-5,8-9,11-14H2,1H3,(H,29,31,32)/t16?,20-,21-,22+,26?/m0/s1
InChIKey	LPYNRVKNOUMLQR-VXMHOFQXSA-N
XLogP	2.67
TPSA	111.53 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile?

The IUPAC name of 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile (CID 175874215) is 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile?

The canonical SMILES for 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile is CC1(C#N)CC(CN[C@H]2CCCC[C@H]2Oc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile?

The InChIKey is LPYNRVKNOUMLQR-VXMHOFQXSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-26(15-27)11-16(12-26)13-28-20-4-2-3-5-22(20)34-18-6-7-19-17(10-18)14-30(25(19)33)21-8-9-23(31)29-24(21)32/h6-7,10,16,20-22,28H,2-5,8-9,11-14H2,1H3,(H,29,31,32)/t16?,20-,21-,22+,26?/m0/s1.

What are the key properties of 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile?

3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 175874215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).