(9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C29H28N4O4 — CID 135905867

IUPAC(9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCCOc1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(C)ccc2O[C@H]3c2ccccc2OC)cc1OC
InChIInChI=1S/C29H28N4O4/c1-5-36-23-13-11-18(15-24(23)35-4)27-25-26(32-29-30-16-31-33(27)29)20-14-17(2)10-12-22(20)37-28(25)19-8-6-7-9-21(19)34-3/h6-16,27-28H,5H2,1-4H3,(H,30,31,32)/t27-,28-/m0/s1
InChIKeyBDIZVKCFHCQOAW-NSOVKSMOSA-N
MW496.57 g/mol
LogP5.56
Rot. Bonds6

About (9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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 135905867) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID135905867
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCCOc1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(C)ccc2O[C@H]3c2ccccc2OC)cc1OC
InChIInChI=1S/C29H28N4O4/c1-5-36-23-13-11-18(15-24(23)35-4)27-25-26(32-29-30-16-31-33(27)29)20-14-17(2)10-12-22(20)37-28(25)19-8-6-7-9-21(19)34-3/h6-16,27-28H,5H2,1-4H3,(H,30,31,32)/t27-,28-/m0/s1
InChIKeyBDIZVKCFHCQOAW-NSOVKSMOSA-N
XLogP5.56
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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

(9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-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 2044952
(9R,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-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 2044950
(9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135905876
11-(4-ethoxy-3-methoxyphenyl)-9-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3751658
(9S,11S)-9-(3,4-dimethoxyphenyl)-11-(2-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136754937
(9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-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 136752505
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800821
(9R,11S)-9-(2,3-dimethoxyphenyl)-11-(4-fluorophenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752478
(9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752526
(9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 137077654
(9S,11R)-4-chloro-9-(2-methoxyphenyl)-11-(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 136752686
(9S,11S)-9-(2-methoxyphenyl)-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 2145984

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 135905867) is (9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is CCOc1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(C)ccc2O[C@H]3c2ccccc2OC)cc1OC.
What is the InChIKey of (9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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 BDIZVKCFHCQOAW-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-5-36-23-13-11-18(15-24(23)35-4)27-25-26(32-29-30-16-31-33(27)29)20-14-17(2)10-12-22(20)37-28(25)19-8-6-7-9-21(19)34-3/h6-16,27-28H,5H2,1-4H3,(H,30,31,32)/t27-,28-/m0/s1.
What are the key properties of (9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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 496.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-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 135905867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).