(7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid

C23H26N2O7 — CID 175249271

About (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid

(7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid (PubChem CID 175249271) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid
• PubChem CID: 175249271
• Molecular Formula: C23H26N2O7
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.17
• IUPAC Name: (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(C(=O)O)c(=O)cc1[C@@H](NC(=O)N(C)C)CC2
• InChI: InChI=1S/C23H26N2O7/c1-25(2)23(29)24-16-9-6-12-10-18(30-3)20(31-4)21(32-5)19(12)13-7-8-14(22(27)28)17(26)11-15(13)16/h7-8,10-11,16H,6,9H2,1-5H3,(H,24,29)(H,27,28)/t16-/m0/s1
• InChIKey: PYASSHBALUOJBJ-INIZCTEOSA-N
• XLogP: 2.70
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid?

The IUPAC name of (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid (CID 175249271) is (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid.

What is the SMILES notation for (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid?

The canonical SMILES for (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid is COc1cc2c(c(OC)c1OC)-c1ccc(C(=O)O)c(=O)cc1[C@@H](NC(=O)N(C)C)CC2.

What is the InChIKey of (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid?

The InChIKey is PYASSHBALUOJBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-25(2)23(29)24-16-9-6-12-10-18(30-3)20(31-4)21(32-5)19(12)13-7-8-14(22(27)28)17(26)11-15(13)16/h7-8,10-11,16H,6,9H2,1-5H3,(H,24,29)(H,27,28)/t16-/m0/s1.

What are the key properties of (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid?

(7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid is sourced from PubChem (CID 175249271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).