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

C29H33N3O7 — CID 75491130

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(furan-2-yl)ethyl]acetamide (PubChem CID 75491130) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 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-[2-(furan-2-yl)ethyl]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-[2-(furan-2-yl)ethyl]acetamide
• PubChem CID: 75491130
• Molecular Formula: C29H33N3O7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(furan-2-yl)ethyl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C29H33N3O7/c1-17(33)32-22-9-7-18-14-25(36-2)28(37-3)29(38-4)27(18)20-8-10-23(24(34)15-21(20)22)31-16-26(35)30-12-11-19-6-5-13-39-19/h5-6,8,10,13-15,22H,7,9,11-12,16H2,1-4H3,(H,30,35)(H,31,34)(H,32,33)/t22-/m0/s1
• InChIKey: XRLCJBJMXABWOX-QFIPXVFZSA-N
• XLogP: 3.23
• TPSA: 128.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2-(furan-2-yl)ethyl]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-[2-(furan-2-yl)ethyl]acetamide (CID 75491130) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(furan-2-yl)ethyl]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-[2-(furan-2-yl)ethyl]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-[2-(furan-2-yl)ethyl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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-[2-(furan-2-yl)ethyl]acetamide?

The InChIKey is XRLCJBJMXABWOX-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-17(33)32-22-9-7-18-14-25(36-2)28(37-3)29(38-4)27(18)20-8-10-23(24(34)15-21(20)22)31-16-26(35)30-12-11-19-6-5-13-39-19/h5-6,8,10,13-15,22H,7,9,11-12,16H2,1-4H3,(H,30,35)(H,31,34)(H,32,33)/t22-/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-[2-(furan-2-yl)ethyl]acetamide?

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(furan-2-yl)ethyl]acetamide has a molecular weight of 535.60 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-(furan-2-yl)ethyl]acetamide is sourced from PubChem (CID 75491130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).