18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

C29H23N3O2S — CID 44634536

IUPAC18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ncn1-c1ccccc1SC)Oc1ccc3ccccc3c1C2c1cccc(OC)c1
InChIInChI=1S/C29H23N3O2S/c1-33-20-10-7-9-19(16-20)25-26-21-11-4-3-8-18(21)14-15-23(26)34-29-27(25)28(30)32(17-31-29)22-12-5-6-13-24(22)35-2/h3-17,25,30H,1-2H3/b30-28-
InChIKeyHJZVJEUJFDCSQV-HYOGKJQXSA-N
MW477.59 g/mol
LogP6.52
Rot. Bonds4

About 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (PubChem CID 44634536) has the molecular formula C29H23N3O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

Molecular Properties

Compound Name18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
PubChem CID44634536
Molecular FormulaC29H23N3O2S
Molecular Weight477.59 g/mol
Exact Mass477.15
IUPAC Name18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ncn1-c1ccccc1SC)Oc1ccc3ccccc3c1C2c1cccc(OC)c1
InChIInChI=1S/C29H23N3O2S/c1-33-20-10-7-9-19(16-20)25-26-21-11-4-3-8-18(21)14-15-23(26)34-29-27(25)28(30)32(17-31-29)22-12-5-6-13-24(22)35-2/h3-17,25,30H,1-2H3/b30-28-
InChIKeyHJZVJEUJFDCSQV-HYOGKJQXSA-N
XLogP6.52
TPSA60.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The IUPAC name of 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (CID 44634536) is 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.
What is the SMILES notation for 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The canonical SMILES for 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is [H]/N=c1/c2c(ncn1-c1ccccc1SC)Oc1ccc3ccccc3c1C2c1cccc(OC)c1.
What is the InChIKey of 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The InChIKey is HJZVJEUJFDCSQV-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H23N3O2S/c1-33-20-10-7-9-19(16-20)25-26-21-11-4-3-8-18(21)14-15-23(26)34-29-27(25)28(30)32(17-31-29)22-12-5-6-13-24(22)35-2/h3-17,25,30H,1-2H3/b30-28-.
What are the key properties of 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine has a molecular weight of 477.59 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3-methoxyphenyl)-15-(2-methylsulfanylphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is sourced from PubChem (CID 44634536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).