methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate

C30H33NO4 — CID 10479894

IUPACmethyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CCCCCCCN2C(=O)c3ccccc3C2=O)c2cccc(C(C)C)cc1-2
InChIInChI=1S/C30H33NO4/c1-20(2)21-13-11-16-23-22(19-27(26(23)18-21)30(34)35-3)12-7-5-4-6-10-17-31-28(32)24-14-8-9-15-25(24)29(31)33/h8-9,11,13-16,18-20H,4-7,10,12,17H2,1-3H3
InChIKeyGAVRNOYPGILJLO-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.49
Rot. Bonds10

About methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate

methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate (PubChem CID 10479894) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate
PubChem CID10479894
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Namemethyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CCCCCCCN2C(=O)c3ccccc3C2=O)c2cccc(C(C)C)cc1-2
InChIInChI=1S/C30H33NO4/c1-20(2)21-13-11-16-23-22(19-27(26(23)18-21)30(34)35-3)12-7-5-4-6-10-17-31-28(32)24-14-8-9-15-25(24)29(31)33/h8-9,11,13-16,18-20H,4-7,10,12,17H2,1-3H3
InChIKeyGAVRNOYPGILJLO-UHFFFAOYSA-N
XLogP6.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate with MolForge

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Related Compounds

methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate
CID 11743370
methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate
CID 11778695
methyl 3-(4-hydroxybutyl)azulene-1-carboxylate
CID 10106569
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855
methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate
CID 135304376
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione
CID 119159724
2-[4-[(2-methyl-1-phenylpropyl)amino]butyl]isoindole-1,3-dione
CID 24626994
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
CID 108889374
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874874

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate?
The IUPAC name of methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate (CID 10479894) is methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate.
What is the SMILES notation for methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate?
The canonical SMILES for methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate is COC(=O)c1cc(CCCCCCCN2C(=O)c3ccccc3C2=O)c2cccc(C(C)C)cc1-2.
What is the InChIKey of methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate?
The InChIKey is GAVRNOYPGILJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-20(2)21-13-11-16-23-22(19-27(26(23)18-21)30(34)35-3)12-7-5-4-6-10-17-31-28(32)24-14-8-9-15-25(24)29(31)33/h8-9,11,13-16,18-20H,4-7,10,12,17H2,1-3H3.
What are the key properties of methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate?
methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate is sourced from PubChem (CID 10479894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).