11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C27H24N4O3S — CID 3697273

IUPAC11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc(C2C3=C(Nc4nc(SC)nn42)c2ccccc2OC3c2ccccc2)cc1OC
InChIInChI=1S/C27H24N4O3S/c1-32-20-14-13-17(15-21(20)33-2)24-22-23(28-26-29-27(35-3)30-31(24)26)18-11-7-8-12-19(18)34-25(22)16-9-5-4-6-10-16/h4-15,24-25H,1-3H3,(H,28,29,30)
InChIKeyLNKGJVMMESCVQA-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.58
Rot. Bonds5

About 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3697273) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3697273
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc(C2C3=C(Nc4nc(SC)nn42)c2ccccc2OC3c2ccccc2)cc1OC
InChIInChI=1S/C27H24N4O3S/c1-32-20-14-13-17(15-21(20)33-2)24-22-23(28-26-29-27(35-3)30-31(24)26)18-11-7-8-12-19(18)34-25(22)16-9-5-4-6-10-16/h4-15,24-25H,1-3H3,(H,28,29,30)
InChIKeyLNKGJVMMESCVQA-UHFFFAOYSA-N
XLogP5.58
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

(9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752728
(9R,11R)-11-(4-methoxyphenyl)-14-methylsulfanyl-9-(4-propan-2-ylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2006224
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109747
14-methylsulfanyl-9-phenyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3738947
(9R,11S)-11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752717
11-(4-methylphenyl)-14-methylsulfanyl-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3704638
(9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2000508
(9R,11R)-9-(3-bromophenyl)-11-(4-fluorophenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136745576
9-(5-bromo-2-methoxyphenyl)-11-(2-fluorophenyl)-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 4872142
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109785
9-(3,4-dimethoxyphenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3121619
9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3771003

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3697273) is 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc(C2C3=C(Nc4nc(SC)nn42)c2ccccc2OC3c2ccccc2)cc1OC.
What is the InChIKey of 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is LNKGJVMMESCVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-32-20-14-13-17(15-21(20)33-2)24-22-23(28-26-29-27(35-3)30-31(24)26)18-11-7-8-12-19(18)34-25(22)16-9-5-4-6-10-16/h4-15,24-25H,1-3H3,(H,28,29,30).
What are the key properties of 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 484.58 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethoxyphenyl)-14-methylsulfanyl-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 3697273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).