(2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C33H35N3O5 — CID 95372986

About (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 95372986) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

• Compound Name: (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 95372986
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: COc1cccc(CN2CC(=O)N3C[C@H](c4ccc(OC(C)C)c(OC)c4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1
• InChI: InChI=1S/C33H35N3O5/c1-20(2)41-27-14-13-22(16-28(27)40-5)25-18-36-29(37)19-35(17-21-9-8-10-23(15-21)39-4)32(38)33(36,3)31-30(25)24-11-6-7-12-26(24)34-31/h6-16,20,25,34H,17-19H2,1-5H3/t25-,33+/m1/s1
• InChIKey: XLSRCIMPAAQVFH-HPMVVLTCSA-N
• XLogP: 5.20
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The IUPAC name of (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 95372986) is (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

What is the SMILES notation for (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The canonical SMILES for (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1cccc(CN2CC(=O)N3C[C@H](c4ccc(OC(C)C)c(OC)c4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1.

What is the InChIKey of (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The InChIKey is XLSRCIMPAAQVFH-HPMVVLTCSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-20(2)41-27-14-13-22(16-28(27)40-5)25-18-36-29(37)19-35(17-21-9-8-10-23(15-21)39-4)32(38)33(36,3)31-30(25)24-11-6-7-12-26(24)34-31/h6-16,20,25,34H,17-19H2,1-5H3/t25-,33+/m1/s1.

What are the key properties of (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

(2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 553.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 95372986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).