tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate

C29H26ClN3O5S — CID 118373088

IUPACtert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)c2c1cc1c3c(cccc23)N=C(SCCN2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C29H26ClN3O5S/c1-29(2,3)38-28(36)33-15-16(14-30)23-19-9-6-10-20-24(19)22(13-21(23)33)37-27(31-20)39-12-11-32-25(34)17-7-4-5-8-18(17)26(32)35/h4-10,13,16H,11-12,14-15H2,1-3H3
InChIKeyHHYSMVITMKJYPJ-UHFFFAOYSA-N
MW564.06 g/mol
LogP6.33
Rot. Bonds4

About tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate

tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate (PubChem CID 118373088) has the molecular formula C29H26ClN3O5S and a molecular weight of 564.06 g/mol. Its IUPAC name is tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate
PubChem CID118373088
Molecular FormulaC29H26ClN3O5S
Molecular Weight564.06 g/mol
Exact Mass563.13
IUPAC Nametert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)c2c1cc1c3c(cccc23)N=C(SCCN2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C29H26ClN3O5S/c1-29(2,3)38-28(36)33-15-16(14-30)23-19-9-6-10-20-24(19)22(13-21(23)33)37-27(31-20)39-12-11-32-25(34)17-7-4-5-8-18(17)26(32)35/h4-10,13,16H,11-12,14-15H2,1-3H3
InChIKeyHHYSMVITMKJYPJ-UHFFFAOYSA-N
XLogP6.33
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate?
The IUPAC name of tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate (CID 118373088) is tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate.
What is the SMILES notation for tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate?
The canonical SMILES for tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate is CC(C)(C)OC(=O)N1CC(CCl)c2c1cc1c3c(cccc23)N=C(SCCN2C(=O)c3ccccc3C2=O)O1.
What is the InChIKey of tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate?
The InChIKey is HHYSMVITMKJYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5S/c1-29(2,3)38-28(36)33-15-16(14-30)23-19-9-6-10-20-24(19)22(13-21(23)33)37-27(31-20)39-12-11-32-25(34)17-7-4-5-8-18(17)26(32)35/h4-10,13,16H,11-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate?
tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate has a molecular weight of 564.06 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(chloromethyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-13-carboxylate is sourced from PubChem (CID 118373088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).