3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H31N3O4 — CID 168960455

IUPAC3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN[C@@H]4CCC[C@H]([C@H](O)c5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H31N3O4/c31-24-12-11-23(26(33)29-24)30-16-20-13-17(9-10-22(20)27(30)34)15-28-21-8-4-7-19(14-21)25(32)18-5-2-1-3-6-18/h1-3,5-6,9-10,13,19,21,23,25,28,32H,4,7-8,11-12,14-16H2,(H,29,31,33)/t19-,21+,23?,25+/m0/s1
InChIKeyVJODVFLYWVPCFH-XGSGKDQOSA-N
MW461.56 g/mol
LogP2.83
Rot. Bonds6

About 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168960455) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168960455
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN[C@@H]4CCC[C@H]([C@H](O)c5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H31N3O4/c31-24-12-11-23(26(33)29-24)30-16-20-13-17(9-10-22(20)27(30)34)15-28-21-8-4-7-19(14-21)25(32)18-5-2-1-3-6-18/h1-3,5-6,9-10,13,19,21,23,25,28,32H,4,7-8,11-12,14-16H2,(H,29,31,33)/t19-,21+,23?,25+/m0/s1
InChIKeyVJODVFLYWVPCFH-XGSGKDQOSA-N
XLogP2.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733939
trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile
CID 168960682
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-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[6-[[(2-amino-2-cyclobutylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741361
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
3-[6-[[[4-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716001
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[5-[[[3-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715069
3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960604

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168960455) is 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN[C@@H]4CCC[C@H]([C@H](O)c5ccccc5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VJODVFLYWVPCFH-XGSGKDQOSA-N. The full InChI is InChI=1S/C27H31N3O4/c31-24-12-11-23(26(33)29-24)30-16-20-13-17(9-10-22(20)27(30)34)15-28-21-8-4-7-19(14-21)25(32)18-5-2-1-3-6-18/h1-3,5-6,9-10,13,19,21,23,25,28,32H,4,7-8,11-12,14-16H2,(H,29,31,33)/t19-,21+,23?,25+/m0/s1.
What are the key properties of 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 461.56 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168960455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).