2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide

C31H39N5O7 — CID 163093156

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide (PubChem CID 163093156) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide
• PubChem CID: 163093156
• Molecular Formula: C31H39N5O7
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.28
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide
• SMILES: CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc(C)no1
• InChI: InChI=1S/C31H39N5O7/c1-8-16(2)28(31(39)32-15-26-33-17(3)36-43-26)35-23-12-10-20-21(14-24(23)38)22(34-18(4)37)11-9-19-13-25(40-5)29(41-6)30(42-7)27(19)20/h10,12-14,16,22,28H,8-9,11,15H2,1-7H3,(H,32,39)(H,34,37)(H,35,38)
• InChIKey: CPXGWYIHFQQRGP-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 153.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide (CID 163093156) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide.

What is the SMILES notation for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc(C)no1.

What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide?

The InChIKey is CPXGWYIHFQQRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-8-16(2)28(31(39)32-15-26-33-17(3)36-43-26)35-23-12-10-20-21(14-24(23)38)22(34-18(4)37)11-9-19-13-25(40-5)29(41-6)30(42-7)27(19)20/h10,12-14,16,22,28H,8-9,11,15H2,1-7H3,(H,32,39)(H,34,37)(H,35,38).

What are the key properties of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide has a molecular weight of 593.68 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide is sourced from PubChem (CID 163093156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).