(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C29H33ClN2O7 — CID 90034899

About (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 90034899) has the molecular formula C29H33ClN2O7 and a molecular weight of 557.04 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 90034899
• Molecular Formula: C29H33ClN2O7
• Molecular Weight: 557.04 g/mol
• Exact Mass: 556.20
• IUPAC Name: (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NCc2ccc(OCCN3CCOCC3)cc2)=CC(=O)C[C@H]1C
• InChI: InChI=1S/C29H33ClN2O7/c1-18-14-20(33)15-24(29(18)28(34)25-22(35-2)16-23(36-3)26(30)27(25)39-29)31-17-19-4-6-21(7-5-19)38-13-10-32-8-11-37-12-9-32/h4-7,15-16,18,31H,8-14,17H2,1-3H3/t18-,29+/m1/s1
• InChIKey: QVCAPRVMIVRISE-LBEKAKSKSA-N
• XLogP: 3.66
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.04
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 90034899) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NCc2ccc(OCCN3CCOCC3)cc2)=CC(=O)C[C@H]1C.

What is the InChIKey of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The InChIKey is QVCAPRVMIVRISE-LBEKAKSKSA-N. The full InChI is InChI=1S/C29H33ClN2O7/c1-18-14-20(33)15-24(29(18)28(34)25-22(35-2)16-23(36-3)26(30)27(25)39-29)31-17-19-4-6-21(7-5-19)38-13-10-32-8-11-37-12-9-32/h4-7,15-16,18,31H,8-14,17H2,1-3H3/t18-,29+/m1/s1.

What are the key properties of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 557.04 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 90034899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).