[6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate

C28H26N2O6 — CID 87300927

IUPAC[6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate
SMILESCOc1ccc(-c2ccc(CCC(OC=O)C(C=O)CCN3C(=O)c4ccccc4C3=O)cc2)cn1
InChIInChI=1S/C28H26N2O6/c1-35-26-13-11-21(16-29-26)20-9-6-19(7-10-20)8-12-25(36-18-32)22(17-31)14-15-30-27(33)23-4-2-3-5-24(23)28(30)34/h2-7,9-11,13,16-18,22,25H,8,12,14-15H2,1H3
InChIKeyWCANSRWKEBJZOJ-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.73
Rot. Bonds12

About [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate

[6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate (PubChem CID 87300927) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate.

Molecular Properties

Compound Name[6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate
PubChem CID87300927
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name[6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate
SMILESCOc1ccc(-c2ccc(CCC(OC=O)C(C=O)CCN3C(=O)c4ccccc4C3=O)cc2)cn1
InChIInChI=1S/C28H26N2O6/c1-35-26-13-11-21(16-29-26)20-9-6-19(7-10-20)8-12-25(36-18-32)22(17-31)14-15-30-27(33)23-4-2-3-5-24(23)28(30)34/h2-7,9-11,13,16-18,22,25H,8,12,14-15H2,1H3
InChIKeyWCANSRWKEBJZOJ-UHFFFAOYSA-N
XLogP3.73
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate?
The IUPAC name of [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate (CID 87300927) is [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate.
What is the SMILES notation for [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate?
The canonical SMILES for [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate is COc1ccc(-c2ccc(CCC(OC=O)C(C=O)CCN3C(=O)c4ccccc4C3=O)cc2)cn1.
What is the InChIKey of [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate?
The InChIKey is WCANSRWKEBJZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-35-26-13-11-21(16-29-26)20-9-6-19(7-10-20)8-12-25(36-18-32)22(17-31)14-15-30-27(33)23-4-2-3-5-24(23)28(30)34/h2-7,9-11,13,16-18,22,25H,8,12,14-15H2,1H3.
What are the key properties of [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate?
[6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate has a molecular weight of 486.52 g/mol, XLogP of 3.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate is sourced from PubChem (CID 87300927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).