tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate

C28H36N6O3 — CID 137281918

About tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate

tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate (PubChem CID 137281918) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate
• PubChem CID: 137281918
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CCN1Cc2ccc(/N=C(\N)c3c(N[C@H]4CCCC[C@@H]4C#N)cc[nH]c3=O)cc2C1
• InChI: InChI=1S/C28H36N6O3/c1-28(2,3)37-24(35)11-13-34-16-19-8-9-21(14-20(19)17-34)32-26(30)25-23(10-12-31-27(25)36)33-22-7-5-4-6-18(22)15-29/h8-10,12,14,18,22H,4-7,11,13,16-17H2,1-3H3,(H2,30,32)(H2,31,33,36)/t18-,22+/m1/s1
• InChIKey: VHSDVWITVSZZSG-GCJKJVERSA-N
• XLogP: 3.95
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate?

The IUPAC name of tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate (CID 137281918) is tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate?

The canonical SMILES for tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate is CC(C)(C)OC(=O)CCN1Cc2ccc(/N=C(\N)c3c(N[C@H]4CCCC[C@@H]4C#N)cc[nH]c3=O)cc2C1.

What is the InChIKey of tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate?

The InChIKey is VHSDVWITVSZZSG-GCJKJVERSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-28(2,3)37-24(35)11-13-34-16-19-8-9-21(14-20(19)17-34)32-26(30)25-23(10-12-31-27(25)36)33-22-7-5-4-6-18(22)15-29/h8-10,12,14,18,22H,4-7,11,13,16-17H2,1-3H3,(H2,30,32)(H2,31,33,36)/t18-,22+/m1/s1.

What are the key properties of tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate?

tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate has a molecular weight of 504.64 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate is sourced from PubChem (CID 137281918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).