(9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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

C29H28N4O4 — CID 2016122

About (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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

(9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 2016122) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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: (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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: 2016122
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5C)nc4c32)cc1
• InChI: InChI=1S/C29H28N4O4/c1-17-7-5-6-8-21(17)36-15-23-31-27-26-24(18-9-11-19(35-4)12-10-18)25-20(34)13-29(2,3)14-22(25)37-28(26)30-16-33(27)32-23/h5-12,16,24H,13-15H2,1-4H3/t24-/m0/s1
• InChIKey: RMFYNWJPCSAEMH-DEOSSOPVSA-N
• XLogP: 5.19
• TPSA: 87.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 2016122) is (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5C)nc4c32)cc1.

What is the InChIKey of (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 RMFYNWJPCSAEMH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-17-7-5-6-8-21(17)36-15-23-31-27-26-24(18-9-11-19(35-4)12-10-18)25-20(34)13-29(2,3)14-22(25)37-28(26)30-16-33(27)32-23/h5-12,16,24H,13-15H2,1-4H3/t24-/m0/s1.

What are the key properties of (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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?

(9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 496.57 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 2016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).