(11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C23H28N2O2S — CID 21107508

IUPAC(11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESCOCc1cc(OC)ccc1-c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2
InChIInChI=1S/C23H28N2O2S/c1-26-14-16-10-17(27-2)4-5-18(16)15-11-19-20-13-24-7-6-21(20)25-8-3-9-28-22(12-15)23(19)25/h4-5,10-12,20-21,24H,3,6-9,13-14H2,1-2H3/t20-,21-/m0/s1
InChIKeyJYNHSKPEUJYWIZ-SFTDATJTSA-N
MW396.56 g/mol
LogP4.27
Rot. Bonds4

About (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21107508) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name(11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21107508
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name(11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESCOCc1cc(OC)ccc1-c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2
InChIInChI=1S/C23H28N2O2S/c1-26-14-16-10-17(27-2)4-5-18(16)15-11-19-20-13-24-7-6-21(20)25-8-3-9-28-22(12-15)23(19)25/h4-5,10-12,20-21,24H,3,6-9,13-14H2,1-2H3/t20-,21-/m0/s1
InChIKeyJYNHSKPEUJYWIZ-SFTDATJTSA-N
XLogP4.27
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21107508) is (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is COCc1cc(OC)ccc1-c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2.
What is the InChIKey of (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is JYNHSKPEUJYWIZ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-26-14-16-10-17(27-2)4-5-18(16)15-11-19-20-13-24-7-6-21(20)25-8-3-9-28-22(12-15)23(19)25/h4-5,10-12,20-21,24H,3,6-9,13-14H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 396.56 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-[4-methoxy-2-(methoxymethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 21107508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).