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

C29H28N4O4 — CID 3751658

IUPAC11-(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
SMILESCCOc1ccc(C2C3=C(Nc4ncnn42)c2cc(C)ccc2OC3c2cccc(OC)c2)cc1OC
InChIInChI=1S/C29H28N4O4/c1-5-36-23-12-10-18(15-24(23)35-4)27-25-26(32-29-30-16-31-33(27)29)21-13-17(2)9-11-22(21)37-28(25)19-7-6-8-20(14-19)34-3/h6-16,27-28H,5H2,1-4H3,(H,30,31,32)
InChIKeyCDOZLJFKSMXDKR-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.56
Rot. Bonds6

About 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

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 (PubChem CID 3751658) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID3751658
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name11-(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
SMILESCCOc1ccc(C2C3=C(Nc4ncnn42)c2cc(C)ccc2OC3c2cccc(OC)c2)cc1OC
InChIInChI=1S/C29H28N4O4/c1-5-36-23-12-10-18(15-24(23)35-4)27-25-26(32-29-30-16-31-33(27)29)21-13-17(2)9-11-22(21)37-28(25)19-7-6-8-20(14-19)34-3/h6-16,27-28H,5H2,1-4H3,(H,30,31,32)
InChIKeyCDOZLJFKSMXDKR-UHFFFAOYSA-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 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 with MolForge

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Related Compounds

(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
(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
(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
(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,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 136723035
4-chloro-9-(3,4-dimethoxyphenyl)-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 3248876
(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
(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)-9-(4-chlorophenyl)-11-(3-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 136667613
(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,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-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 997512

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C2C3=C(Nc4ncnn42)c2cc(C)ccc2OC3c2cccc(OC)c2)cc1OC.
What is the InChIKey of 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?
The InChIKey is CDOZLJFKSMXDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-5-36-23-12-10-18(15-24(23)35-4)27-25-26(32-29-30-16-31-33(27)29)21-13-17(2)9-11-22(21)37-28(25)19-7-6-8-20(14-19)34-3/h6-16,27-28H,5H2,1-4H3,(H,30,31,32).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 3751658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).