3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile

C31H38N10O2 — CID 169179508

IUPAC3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile
SMILESC[C@H]1CCCN(Cc2cc(C=NN)c3c(c2)C(=O)N(c2cc(C4(Cc5nncn5C)COC4)cc(NCCC#N)n2)C3)C1
InChIInChI=1S/C31H38N10O2/c1-21-5-3-8-40(15-21)16-22-9-23(14-35-33)26-17-41(30(42)25(26)10-22)28-12-24(11-27(37-28)34-7-4-6-32)31(18-43-19-31)13-29-38-36-20-39(29)2/h9-12,14,20-21H,3-5,7-8,13,15-19,33H2,1-2H3,(H,34,37)/t21-/m0/s1
InChIKeySBKNAVOXJJZKCV-NRFANRHFSA-N
MW582.71 g/mol
LogP2.73
Rot. Bonds10

About 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile

3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile (PubChem CID 169179508) has the molecular formula C31H38N10O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile
PubChem CID169179508
Molecular FormulaC31H38N10O2
Molecular Weight582.71 g/mol
Exact Mass582.32
IUPAC Name3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile
SMILESC[C@H]1CCCN(Cc2cc(C=NN)c3c(c2)C(=O)N(c2cc(C4(Cc5nncn5C)COC4)cc(NCCC#N)n2)C3)C1
InChIInChI=1S/C31H38N10O2/c1-21-5-3-8-40(15-21)16-22-9-23(14-35-33)26-17-41(30(42)25(26)10-22)28-12-24(11-27(37-28)34-7-4-6-32)31(18-43-19-31)13-29-38-36-20-39(29)2/h9-12,14,20-21H,3-5,7-8,13,15-19,33H2,1-2H3,(H,34,37)/t21-/m0/s1
InChIKeySBKNAVOXJJZKCV-NRFANRHFSA-N
XLogP2.73
TPSA150.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile with MolForge

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Related Compounds

2-[6-(2-azidoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 169179217
cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate
CID 177280381
3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile
CID 169179538
2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155200503
2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 169179757
3-[2-(but-3-ynylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515966
6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 169179233
6-[(3-methoxypiperidin-1-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349974
4-bromo-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one
CID 165378459
(2,5-dioxopyrrolidin-1-yl) 5-[2-[[4-[[4-[[(3S)-1-[[2-[6-(2-cyanoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]phenyl]sulfamoyl]-3-nitrobenzoyl]amino]ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetate
CID 169179359
3-[2-(2-cyanoethylamino)-6-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174268990
N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride
CID 169179544

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?
The IUPAC name of 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile (CID 169179508) is 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?
The canonical SMILES for 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile is C[C@H]1CCCN(Cc2cc(C=NN)c3c(c2)C(=O)N(c2cc(C4(Cc5nncn5C)COC4)cc(NCCC#N)n2)C3)C1.
What is the InChIKey of 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?
The InChIKey is SBKNAVOXJJZKCV-NRFANRHFSA-N. The full InChI is InChI=1S/C31H38N10O2/c1-21-5-3-8-40(15-21)16-22-9-23(14-35-33)26-17-41(30(42)25(26)10-22)28-12-24(11-27(37-28)34-7-4-6-32)31(18-43-19-31)13-29-38-36-20-39(29)2/h9-12,14,20-21H,3-5,7-8,13,15-19,33H2,1-2H3,(H,34,37)/t21-/m0/s1.
What are the key properties of 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?
3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile has a molecular weight of 582.71 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[7-methanehydrazonoyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 169179508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).