N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C38H44N4O9 — CID 99693699

About N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 99693699) has the molecular formula C38H44N4O9 and a molecular weight of 700.79 g/mol. Its IUPAC name is N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 99693699
• Molecular Formula: C38H44N4O9
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.31
• IUPAC Name: N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C38H44N4O9/c1-23(43)40-27-13-11-24-20-32(47-2)36(48-3)37(49-4)35(24)25-12-14-28(29(44)21-26(25)27)39-15-7-10-34(45)41-16-18-42(19-17-41)38(46)33-22-50-30-8-5-6-9-31(30)51-33/h5-6,8-9,12,14,20-21,27,33H,7,10-11,13,15-19,22H2,1-4H3,(H,39,44)(H,40,43)/t27-,33+/m0/s1
• InChIKey: CEHCYBDPJUBIFE-VCTRWQRLSA-N
• XLogP: 3.57
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 99693699) is N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is CEHCYBDPJUBIFE-VCTRWQRLSA-N. The full InChI is InChI=1S/C38H44N4O9/c1-23(43)40-27-13-11-24-20-32(47-2)36(48-3)37(49-4)35(24)25-12-14-28(29(44)21-26(25)27)39-15-7-10-34(45)41-16-18-42(19-17-41)38(46)33-22-50-30-8-5-6-9-31(30)51-33/h5-6,8-9,12,14,20-21,27,33H,7,10-11,13,15-19,22H2,1-4H3,(H,39,44)(H,40,43)/t27-,33+/m0/s1.

What are the key properties of N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 700.79 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 99693699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).