(9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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

C24H20N4O3S — CID 137077663

IUPAC(9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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
SMILESCOc1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(OC)ccc2O[C@H]3c2cccs2)cc1
InChIInChI=1S/C24H20N4O3S/c1-29-15-7-5-14(6-8-15)22-20-21(27-24-25-13-26-28(22)24)17-12-16(30-2)9-10-18(17)31-23(20)19-4-3-11-32-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1
InChIKeyWEQZOHLFYLWVJN-GOTSBHOMSA-N
MW444.52 g/mol
LogP4.92
Rot. Bonds4

About (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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

(9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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 (PubChem CID 137077663) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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.

Molecular Properties

Compound Name(9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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
PubChem CID137077663
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name(9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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
SMILESCOc1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(OC)ccc2O[C@H]3c2cccs2)cc1
InChIInChI=1S/C24H20N4O3S/c1-29-15-7-5-14(6-8-15)22-20-21(27-24-25-13-26-28(22)24)17-12-16(30-2)9-10-18(17)31-23(20)19-4-3-11-32-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1
InChIKeyWEQZOHLFYLWVJN-GOTSBHOMSA-N
XLogP4.92
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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 with MolForge

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Related Compounds

(9R,11S)-9-(4-methoxyphenyl)-4-methyl-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 2145877
(9S,11S)-9-(4-methoxyphenyl)-4-methyl-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 2145878
11-(3-methoxyphenyl)-9-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 3561832
(9S,11S)-11-(4-methylphenyl)-9-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 987427
(9R,11R)-11-(4-methylphenyl)-9-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 987426
4-chloro-9-(2,5-dimethoxyphenyl)-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 3859260
(9R,11R)-4-chloro-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 136749090
4-chloro-9-(3,4-dimethoxyphenyl)-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 3783659
(9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145970
(9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136722997
(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
(9S,11R)-4-methyl-9-(4-methylphenyl)-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 2145866

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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?
The IUPAC name of (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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 137077663) is (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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.
What is the SMILES notation for (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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?
The canonical SMILES for (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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 is COc1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(OC)ccc2O[C@H]3c2cccs2)cc1.
What is the InChIKey of (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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?
The InChIKey is WEQZOHLFYLWVJN-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-29-15-7-5-14(6-8-15)22-20-21(27-24-25-13-26-28(22)24)17-12-16(30-2)9-10-18(17)31-23(20)19-4-3-11-32-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1.
What are the key properties of (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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?
(9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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 has a molecular weight of 444.52 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-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 is sourced from PubChem (CID 137077663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).