N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C29H32N2O6 — CID 4837102

About N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 4837102) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 4837102
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cccc(CNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1
• InChI: InChI=1S/C29H32N2O6/c1-17(32)31-23-11-9-19-14-26(35-3)28(36-4)29(37-5)27(19)21-10-12-24(25(33)15-22(21)23)30-16-18-7-6-8-20(13-18)34-2/h6-8,10,12-15,23H,9,11,16H2,1-5H3,(H,30,33)(H,31,32)
• InChIKey: ZLUSRLAVEARXMH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 4837102) is N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cccc(CNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1.

What is the InChIKey of N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is ZLUSRLAVEARXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-17(32)31-23-11-9-19-14-26(35-3)28(36-4)29(37-5)27(19)21-10-12-24(25(33)15-22(21)23)30-16-18-7-6-8-20(13-18)34-2/h6-8,10,12-15,23H,9,11,16H2,1-5H3,(H,30,33)(H,31,32).

What are the key properties of N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 504.58 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,2,3-trimethoxy-10-[(3-methoxyphenyl)methylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 4837102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).