formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate

C34H55ClN8O3 — CID 173362436

IUPACformyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate
SMILESO=COC(=O)C1CC(Cl)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C34H55ClN8O3/c35-24-14-16(34(45)46-15-44)13-23-25(24)33-42-31-22-12-6-5-11-21(22)29(40-31)38-27-18-8-2-1-7-17(18)26(36-27)37-28-19-9-3-4-10-20(19)30(39-28)41-32(23)43-33/h15-33,36-43H,1-14H2
InChIKeyWFHOXWMLTYTWOP-UHFFFAOYSA-N
MW659.32 g/mol
LogP1.75
Rot. Bonds2

About formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate

formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate (PubChem CID 173362436) has the molecular formula C34H55ClN8O3 and a molecular weight of 659.32 g/mol. Its IUPAC name is formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate.

Molecular Properties

Compound Nameformyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate
PubChem CID173362436
Molecular FormulaC34H55ClN8O3
Molecular Weight659.32 g/mol
Exact Mass658.41
IUPAC Nameformyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate
SMILESO=COC(=O)C1CC(Cl)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C34H55ClN8O3/c35-24-14-16(34(45)46-15-44)13-23-25(24)33-42-31-22-12-6-5-11-21(22)29(40-31)38-27-18-8-2-1-7-17(18)26(36-27)37-28-19-9-3-4-10-20(19)30(39-28)41-32(23)43-33/h15-33,36-43H,1-14H2
InChIKeyWFHOXWMLTYTWOP-UHFFFAOYSA-N
XLogP1.75
TPSA139.61 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.32
LogP ≤ 51.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate?
The IUPAC name of formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate (CID 173362436) is formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate.
What is the SMILES notation for formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate?
The canonical SMILES for formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate is O=COC(=O)C1CC(Cl)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate?
The InChIKey is WFHOXWMLTYTWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55ClN8O3/c35-24-14-16(34(45)46-15-44)13-23-25(24)33-42-31-22-12-6-5-11-21(22)29(40-31)38-27-18-8-2-1-7-17(18)26(36-27)37-28-19-9-3-4-10-20(19)30(39-28)41-32(23)43-33/h15-33,36-43H,1-14H2.
What are the key properties of formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate?
formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate has a molecular weight of 659.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 8-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-carboxylate is sourced from PubChem (CID 173362436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).