9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C33H30N4O5 — CID 4977354

About 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 4977354) has the molecular formula C33H30N4O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

• Compound Name: 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
• PubChem CID: 4977354
• Molecular Formula: C33H30N4O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.22
• IUPAC Name: 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
• SMILES: COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccc6ccccc6c5)nc4c32)cc1OC
• InChI: InChI=1S/C33H30N4O5/c1-33(2)15-23(38)29-26(16-33)42-32-30(28(29)21-10-12-24(39-3)25(14-21)40-4)31-35-27(36-37(31)18-34-32)17-41-22-11-9-19-7-5-6-8-20(19)13-22/h5-14,18,28H,15-17H2,1-4H3
• InChIKey: NYGIOMNQDGPJMW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 97.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The IUPAC name of 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 4977354) is 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The canonical SMILES for 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccc6ccccc6c5)nc4c32)cc1OC.

What is the InChIKey of 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The InChIKey is NYGIOMNQDGPJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O5/c1-33(2)15-23(38)29-26(16-33)42-32-30(28(29)21-10-12-24(39-3)25(14-21)40-4)31-35-27(36-37(31)18-34-32)17-41-22-11-9-19-7-5-6-8-20(19)13-22/h5-14,18,28H,15-17H2,1-4H3.

What are the key properties of 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 562.63 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 4977354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).