2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide

C39H48N4O9 — CID 163092806

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide (PubChem CID 163092806) has the molecular formula C39H48N4O9 and a molecular weight of 716.83 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]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide
• PubChem CID: 163092806
• Molecular Formula: C39H48N4O9
• Molecular Weight: 716.83 g/mol
• Exact Mass: 716.34
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide
• SMILES: CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(C(=O)N2CCOCC2)c1
• InChI: InChI=1S/C39H48N4O9/c1-8-22(2)35(38(46)41-25-10-14-32(48-4)28(20-25)39(47)43-15-17-52-18-16-43)42-30-13-11-26-27(21-31(30)45)29(40-23(3)44)12-9-24-19-33(49-5)36(50-6)37(51-7)34(24)26/h10-11,13-14,19-22,29,35H,8-9,12,15-18H2,1-7H3,(H,40,44)(H,41,46)(H,42,45)
• InChIKey: PVRYGSNOKQXYDP-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 153.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.83
LogP ≤ 5	4.81
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]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide (CID 163092806) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide.

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]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(C(=O)N2CCOCC2)c1.

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

The InChIKey is PVRYGSNOKQXYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O9/c1-8-22(2)35(38(46)41-25-10-14-32(48-4)28(20-25)39(47)43-15-17-52-18-16-43)42-30-13-11-26-27(21-31(30)45)29(40-23(3)44)12-9-24-19-33(49-5)36(50-6)37(51-7)34(24)26/h10-11,13-14,19-22,29,35H,8-9,12,15-18H2,1-7H3,(H,40,44)(H,41,46)(H,42,45).

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]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide has a molecular weight of 716.83 g/mol, XLogP of 4.81, 12 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]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide is sourced from PubChem (CID 163092806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).