3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H33N5O3 — CID 169190600

IUPAC3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4N[C@@H]4CCc5cn[nH]c5C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H33N5O3/c33-25-10-9-24(26(34)30-25)32-15-19-12-16(5-8-21(19)27(32)35)11-17-3-1-2-4-22(17)29-20-7-6-18-14-28-31-23(18)13-20/h5,8,12,14,17,20,22,24,29H,1-4,6-7,9-11,13,15H2,(H,28,31)(H,30,33,34)/t17-,20-,22+,24?/m1/s1
InChIKeyBMEZNQQLFBRDNO-GBDRBWEISA-N
MW475.59 g/mol
LogP2.42
Rot. Bonds5

About 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169190600) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169190600
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4N[C@@H]4CCc5cn[nH]c5C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H33N5O3/c33-25-10-9-24(26(34)30-25)32-15-19-12-16(5-8-21(19)27(32)35)11-17-3-1-2-4-22(17)29-20-7-6-18-14-28-31-23(18)13-20/h5,8,12,14,17,20,22,24,29H,1-4,6-7,9-11,13,15H2,(H,28,31)(H,30,33,34)/t17-,20-,22+,24?/m1/s1
InChIKeyBMEZNQQLFBRDNO-GBDRBWEISA-N
XLogP2.42
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170227411
3-[6-[[(1R)-2-(8-oxabicyclo[3.2.1]octan-3-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190985
3-[6-[[(1R,2S)-2-[[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190895
3-[3-oxo-6-[[(1R,2S)-2-(oxolan-3-ylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067788
3-[6-[[(1R,2S)-2-[(2,2-difluorospiro[2.5]octan-6-yl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067999
3-[6-[[(1R,2S)-2-[[(1R)-3,3-dimethylcyclohexyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190674
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209116
3-[6-[[(1R,2S)-2-[[(3S)-2,2-dimethyloxolan-3-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190883
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602
3-[6-[[(1R,2S)-2-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026
3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067718

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169190600) is 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4N[C@@H]4CCc5cn[nH]c5C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BMEZNQQLFBRDNO-GBDRBWEISA-N. The full InChI is InChI=1S/C27H33N5O3/c33-25-10-9-24(26(34)30-25)32-15-19-12-16(5-8-21(19)27(32)35)11-17-3-1-2-4-22(17)29-20-7-6-18-14-28-31-23(18)13-20/h5,8,12,14,17,20,22,24,29H,1-4,6-7,9-11,13,15H2,(H,28,31)(H,30,33,34)/t17-,20-,22+,24?/m1/s1.
What are the key properties of 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 475.59 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169190600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).