trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile

C21H24N4O3 — CID 168960682

IUPACtrans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCC[C@@H](NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H24N4O3/c22-10-13-2-1-3-16(9-13)23-11-14-4-5-17-15(8-14)12-25(21(17)28)18-6-7-19(26)24-20(18)27/h4-5,8,13,16,18,23H,1-3,6-7,9,11-12H2,(H,24,26,27)/t13-,16-,18?/m1/s1
InChIKeyFWSIUZUTGRGUDU-HZBOCPGUSA-N
MW380.45 g/mol
LogP1.62
Rot. Bonds4

About trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile

trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile (PubChem CID 168960682) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile
PubChem CID168960682
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nametrans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCC[C@@H](NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H24N4O3/c22-10-13-2-1-3-16(9-13)23-11-14-4-5-17-15(8-14)12-25(21(17)28)18-6-7-19(26)24-20(18)27/h4-5,8,13,16,18,23H,1-3,6-7,9,11-12H2,(H,24,26,27)/t13-,16-,18?/m1/s1
InChIKeyFWSIUZUTGRGUDU-HZBOCPGUSA-N
XLogP1.62
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733939
3-[5-[[[3-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715069
3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960455
3-[6-[[[4-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716001
3-[6-[[[(3aS,6aR)-5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717696
3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960401
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735791
3-[6-[[[(2S)-2-bicyclo[2.2.2]octanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960626
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile?
The IUPAC name of trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile (CID 168960682) is trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile is N#C[C@@H]1CCC[C@@H](NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile?
The InChIKey is FWSIUZUTGRGUDU-HZBOCPGUSA-N. The full InChI is InChI=1S/C21H24N4O3/c22-10-13-2-1-3-16(9-13)23-11-14-4-5-17-15(8-14)12-25(21(17)28)18-6-7-19(26)24-20(18)27/h4-5,8,13,16,18,23H,1-3,6-7,9,11-12H2,(H,24,26,27)/t13-,16-,18?/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile?
trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 168960682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).