9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C28H26N4O6 — CID 5168201

IUPAC9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(COC5=CC=CCC5OC)nc4c32)cc1OC
InChIInChI=1S/C28H26N4O6/c1-34-19-6-4-5-7-21(19)37-14-24-30-27-26-25(16-8-11-20(35-2)23(12-16)36-3)18-10-9-17(33)13-22(18)38-28(26)29-15-32(27)31-24/h4-5,7-13,15,19,25,33H,6,14H2,1-3H3
InChIKeyXNSJZUZCIYFZKA-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.51
Rot. Bonds7

About 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 5168201) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
PubChem CID5168201
Molecular FormulaC28H26N4O6
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(COC5=CC=CCC5OC)nc4c32)cc1OC
InChIInChI=1S/C28H26N4O6/c1-34-19-6-4-5-7-21(19)37-14-24-30-27-26-25(16-8-11-20(35-2)23(12-16)36-3)18-10-9-17(33)13-22(18)38-28(26)29-15-32(27)31-24/h4-5,7-13,15,19,25,33H,6,14H2,1-3H3
InChIKeyXNSJZUZCIYFZKA-UHFFFAOYSA-N
XLogP4.51
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4600760
13-[(3,4-dimethoxyphenyl)methyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3766657
(9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 136773583
9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3915712
9-(3,4-dimethoxyphenyl)-13-(3-methylphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4215945
9-(4-methoxyphenyl)-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3322250
9-(4-methoxyphenyl)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 6276719
2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3824528
2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 4922070
(2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40955207
(9R)-9,13-bis(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 40999954
13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4976334

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 5168201) is 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(COC5=CC=CCC5OC)nc4c32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The InChIKey is XNSJZUZCIYFZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-34-19-6-4-5-7-21(19)37-14-24-30-27-26-25(16-8-11-20(35-2)23(12-16)36-3)18-10-9-17(33)13-22(18)38-28(26)29-15-32(27)31-24/h4-5,7-13,15,19,25,33H,6,14H2,1-3H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 514.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-13-[(6-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 5168201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).