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

C28H35N3O7 — CID 163089394

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 163089394) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 163089394
• Molecular Formula: C28H35N3O7
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCC3CCCO3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C28H35N3O7/c1-16(32)31-21-9-7-17-12-24(35-2)27(36-3)28(37-4)26(17)19-8-10-22(23(33)13-20(19)21)29-15-25(34)30-14-18-6-5-11-38-18/h8,10,12-13,18,21H,5-7,9,11,14-15H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)
• InChIKey: IYQXANZEUGOCIW-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	2.57
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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide (CID 163089394) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCC3CCCO3)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-(oxolan-2-ylmethyl)acetamide?

The InChIKey is IYQXANZEUGOCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-16(32)31-21-9-7-17-12-24(35-2)27(36-3)28(37-4)26(17)19-8-10-22(23(33)13-20(19)21)29-15-25(34)30-14-18-6-5-11-38-18/h8,10,12-13,18,21H,5-7,9,11,14-15H2,1-4H3,(H,29,33)(H,30,34)(H,31,32).

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-(oxolan-2-ylmethyl)acetamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 525.60 g/mol, XLogP of 2.57, 9 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-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 163089394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).