(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

C29H28N4O2S — CID 2006224

IUPAC(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
SMILESCOc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H28N4O2S/c1-17(2)18-9-11-20(12-10-18)27-24-25(22-7-5-6-8-23(22)35-27)30-28-31-29(36-4)32-33(28)26(24)19-13-15-21(34-3)16-14-19/h5-17,26-27H,1-4H3,(H,30,31,32)/t26-,27-/m1/s1
InChIKeyJUZZUELWIYMOPX-KAYWLYCHSA-N
MW496.64 g/mol
LogP6.69
Rot. Bonds5

About (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

(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 (PubChem CID 2006224) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2006224
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Name(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
SMILESCOc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H28N4O2S/c1-17(2)18-9-11-20(12-10-18)27-24-25(22-7-5-6-8-23(22)35-27)30-28-31-29(36-4)32-33(28)26(24)19-13-15-21(34-3)16-14-19/h5-17,26-27H,1-4H3,(H,30,31,32)/t26-,27-/m1/s1
InChIKeyJUZZUELWIYMOPX-KAYWLYCHSA-N
XLogP6.69
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
(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)-4-chloro-9-(4-methoxyphenyl)-11-(4-methylphenyl)-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 136822433
(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)-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
(9S,11R)-9,11-bis(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 1109722
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
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
(9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667596
(9S,11S)-9-(4-fluorophenyl)-4-methyl-11-(4-methylphenyl)-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 136701472
(9R,11S)-11-(3-methoxyphenyl)-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 136688889

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2C3=C(Nc4nc(SC)nn42)c2ccccc2O[C@@H]3c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is JUZZUELWIYMOPX-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-17(2)18-9-11-20(12-10-18)27-24-25(22-7-5-6-8-23(22)35-27)30-28-31-29(36-4)32-33(28)26(24)19-13-15-21(34-3)16-14-19/h5-17,26-27H,1-4H3,(H,30,31,32)/t26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.64 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2006224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).