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

C29H32N2O5 — CID 4835658

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

N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 4835658) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 4835658
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N(C)Cc3ccccc3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C29H32N2O5/c1-18(32)30-23-13-11-20-15-26(34-3)28(35-4)29(36-5)27(20)21-12-14-24(25(33)16-22(21)23)31(2)17-19-9-7-6-8-10-19/h6-10,12,14-16,23H,11,13,17H2,1-5H3,(H,30,32)
• InChIKey: MJAHYIBWSVPYEK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 4835658) is N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

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

The canonical SMILES for N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N(C)Cc3ccccc3)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is MJAHYIBWSVPYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-18(32)30-23-13-11-20-15-26(34-3)28(35-4)29(36-5)27(20)21-12-14-24(25(33)16-22(21)23)31(2)17-19-9-7-6-8-10-19/h6-10,12,14-16,23H,11,13,17H2,1-5H3,(H,30,32).

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

N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 488.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 4835658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).