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

C29H32N4O7 — CID 75492259

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide (PubChem CID 75492259) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide
• PubChem CID: 75492259
• Molecular Formula: C29H32N4O7
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide
• SMILES: COc1ccc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cn1
• InChI: InChI=1S/C29H32N4O7/c1-16(34)32-21-9-6-17-12-24(37-2)28(39-4)29(40-5)27(17)19-8-10-22(23(35)13-20(19)21)30-15-25(36)33-18-7-11-26(38-3)31-14-18/h7-8,10-14,21H,6,9,15H2,1-5H3,(H,30,35)(H,32,34)(H,33,36)/t21-/m0/s1
• InChIKey: HGFJKMWFKUVASE-NRFANRHFSA-N
• XLogP: 3.32
• TPSA: 137.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide (CID 75492259) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide.

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

The canonical SMILES for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide is COc1ccc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cn1.

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

The InChIKey is HGFJKMWFKUVASE-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32N4O7/c1-16(34)32-21-9-6-17-12-24(37-2)28(39-4)29(40-5)27(17)19-8-10-22(23(35)13-20(19)21)30-15-25(36)33-18-7-11-26(38-3)31-14-18/h7-8,10-14,21H,6,9,15H2,1-5H3,(H,30,35)(H,32,34)(H,33,36)/t21-/m0/s1.

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide has a molecular weight of 548.60 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide is sourced from PubChem (CID 75492259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).