(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide

C33H38N2O8 — CID 25147720

About (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide (PubChem CID 25147720) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide
• PubChem CID: 25147720
• Molecular Formula: C33H38N2O8
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.26
• IUPAC Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide
• SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CNC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)c3c1C(C2)N(C)CC3
• InChI: InChI=1S/C33H38N2O8/c1-35-11-10-20-22(17-34-28(36)9-8-18-12-26(40-4)31(37)27(13-18)41-5)32(42-6)33(43-7)30-21-16-25(39-3)24(38-2)15-19(21)14-23(35)29(20)30/h8-9,12-13,15-16,23,37H,10-11,14,17H2,1-7H3,(H,34,36)/b9-8+
• InChIKey: KSIMWJCBQFJWAR-CMDGGOBGSA-N
• XLogP: 4.53
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide (CID 25147720) is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide is COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CNC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)c3c1C(C2)N(C)CC3.

What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide?

The InChIKey is KSIMWJCBQFJWAR-CMDGGOBGSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-35-11-10-20-22(17-34-28(36)9-8-18-12-26(40-4)31(37)27(13-18)41-5)32(42-6)33(43-7)30-21-16-25(39-3)24(38-2)15-19(21)14-23(35)29(20)30/h8-9,12-13,15-16,23,37H,10-11,14,17H2,1-7H3,(H,34,36)/b9-8+.

What are the key properties of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide?

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide has a molecular weight of 590.67 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 25147720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).