(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C33H43N5O6 — CID 71754482

About (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 71754482) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 71754482
• Molecular Formula: C33H43N5O6
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.32
• IUPAC Name: (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1ccc(CN2CCN(Cc3c(O)c(=O)cc(CN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)c(OC)c1OC
• InChI: InChI=1S/C33H43N5O6/c1-34-25(20-37-16-22-14-24(19-37)26-6-5-7-30(40)38(26)17-22)15-28(39)31(41)27(34)21-36-12-10-35(11-13-36)18-23-8-9-29(42-2)33(44-4)32(23)43-3/h5-9,15,22,24,41H,10-14,16-21H2,1-4H3/t22-,24+/m1/s1
• InChIKey: ZYBARTVCXKZHFE-VWNXMTODSA-N
• XLogP: 2.22
• TPSA: 101.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 71754482) is (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(CN2CCN(Cc3c(O)c(=O)cc(CN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)c(OC)c1OC.

What is the InChIKey of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZYBARTVCXKZHFE-VWNXMTODSA-N. The full InChI is InChI=1S/C33H43N5O6/c1-34-25(20-37-16-22-14-24(19-37)26-6-5-7-30(40)38(26)17-22)15-28(39)31(41)27(34)21-36-12-10-35(11-13-36)18-23-8-9-29(42-2)33(44-4)32(23)43-3/h5-9,15,22,24,41H,10-14,16-21H2,1-4H3/t22-,24+/m1/s1.

What are the key properties of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 605.74 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 71754482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).