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

C30H34N4O6 — CID 163089503

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 163089503) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 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-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide
• PubChem CID: 163089503
• Molecular Formula: C30H34N4O6
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3ccccn3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C30H34N4O6/c1-18(35)34-23-10-8-19-15-26(38-2)29(39-3)30(40-4)28(19)21-9-11-24(25(36)16-22(21)23)33-17-27(37)32-14-12-20-7-5-6-13-31-20/h5-7,9,11,13,15-16,23H,8,10,12,14,17H2,1-4H3,(H,32,37)(H,33,36)(H,34,35)
• InChIKey: DSQXGAXZJQPZMQ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-pyridin-2-ylethyl)acetamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide (CID 163089503) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide.

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-(2-pyridin-2-ylethyl)acetamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3ccccn3)c(=O)cc1C(NC(C)=O)CC2.

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-(2-pyridin-2-ylethyl)acetamide?

The InChIKey is DSQXGAXZJQPZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-18(35)34-23-10-8-19-15-26(38-2)29(39-3)30(40-4)28(19)21-9-11-24(25(36)16-22(21)23)33-17-27(37)32-14-12-20-7-5-6-13-31-20/h5-7,9,11,13,15-16,23H,8,10,12,14,17H2,1-4H3,(H,32,37)(H,33,36)(H,34,35).

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-(2-pyridin-2-ylethyl)acetamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 546.62 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 163089503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).