(9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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

C31H32N4O5 — CID 2013760

About (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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

(9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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 2013760) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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: (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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: 2013760
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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(COc5c(C)cccc5C)nc4c32)cc1OC
• InChI: InChI=1S/C31H32N4O5/c1-17-8-7-9-18(2)28(17)39-15-24-33-29-27-25(19-10-11-21(37-5)22(12-19)38-6)26-20(36)13-31(3,4)14-23(26)40-30(27)32-16-35(29)34-24/h7-12,16,25H,13-15H2,1-6H3/t25-/m1/s1
• InChIKey: VTCIDJJOCVLGAZ-RUZDIDTESA-N
• XLogP: 5.50
• TPSA: 97.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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 (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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 2013760) is (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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 (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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 (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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(COc5c(C)cccc5C)nc4c32)cc1OC.

What is the InChIKey of (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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 VTCIDJJOCVLGAZ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H32N4O5/c1-17-8-7-9-18(2)28(17)39-15-24-33-29-27-25(19-10-11-21(37-5)22(12-19)38-6)26-20(36)13-31(3,4)14-23(26)40-30(27)32-16-35(29)34-24/h7-12,16,25H,13-15H2,1-6H3/t25-/m1/s1.

What are the key properties of (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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?

(9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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 540.62 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-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 2013760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).