ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C34H42N2O6S — CID 123513313

IUPACethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)C1OC(C)(C)OC1c1cc2c(cc1OC)CCn1c3c(c(-c4cccs4)c1-2)CCCCN(C(C)(C)C)C3=O
InChIInChI=1S/C34H42N2O6S/c1-8-40-32(38)30-29(41-34(5,6)42-30)23-19-22-20(18-24(23)39-7)14-16-35-27(22)26(25-13-11-17-43-25)21-12-9-10-15-36(33(2,3)4)31(37)28(21)35/h11,13,17-19,29-30H,8-10,12,14-16H2,1-7H3
InChIKeyGJIYLXCTFXJOII-UHFFFAOYSA-N
MW606.79 g/mol
LogP6.78
Rot. Bonds5

About ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 123513313) has the molecular formula C34H42N2O6S and a molecular weight of 606.79 g/mol. Its IUPAC name is ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID123513313
Molecular FormulaC34H42N2O6S
Molecular Weight606.79 g/mol
Exact Mass606.28
IUPAC Nameethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)C1OC(C)(C)OC1c1cc2c(cc1OC)CCn1c3c(c(-c4cccs4)c1-2)CCCCN(C(C)(C)C)C3=O
InChIInChI=1S/C34H42N2O6S/c1-8-40-32(38)30-29(41-34(5,6)42-30)23-19-22-20(18-24(23)39-7)14-16-35-27(22)26(25-13-11-17-43-25)21-12-9-10-15-36(33(2,3)4)31(37)28(21)35/h11,13,17-19,29-30H,8-10,12,14-16H2,1-7H3
InChIKeyGJIYLXCTFXJOII-UHFFFAOYSA-N
XLogP6.78
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 123513313) is ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCOC(=O)C1OC(C)(C)OC1c1cc2c(cc1OC)CCn1c3c(c(-c4cccs4)c1-2)CCCCN(C(C)(C)C)C3=O.
What is the InChIKey of ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is GJIYLXCTFXJOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O6S/c1-8-40-32(38)30-29(41-34(5,6)42-30)23-19-22-20(18-24(23)39-7)14-16-35-27(22)26(25-13-11-17-43-25)21-12-9-10-15-36(33(2,3)4)31(37)28(21)35/h11,13,17-19,29-30H,8-10,12,14-16H2,1-7H3.
What are the key properties of ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 606.79 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 123513313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).