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

C27H22N4O4 — CID 4215945

About 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

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 (PubChem CID 4215945) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 4215945
• Molecular Formula: C27H22N4O4
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.16
• IUPAC Name: 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
• SMILES: COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1OC
• InChI: InChI=1S/C27H22N4O4/c1-15-5-4-6-17(11-15)25-29-26-24-23(16-7-10-20(33-2)22(12-16)34-3)19-9-8-18(32)13-21(19)35-27(24)28-14-31(26)30-25/h4-14,23,32H,1-3H3
• InChIKey: OTCWMRKLTMOKBF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5cccc(C)c5)nc4c32)cc1OC.

What is the InChIKey of 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?

The InChIKey is OTCWMRKLTMOKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-15-5-4-6-17(11-15)25-29-26-24-23(16-7-10-20(33-2)22(12-16)34-3)19-9-8-18(32)13-21(19)35-27(24)28-14-31(26)30-25/h4-14,23,32H,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 466.50 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 4215945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).