ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate

C34H46N4O8 — CID 163088476

About ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate (PubChem CID 163088476) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate
• PubChem CID: 163088476
• Molecular Formula: C34H46N4O8
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.33
• IUPAC Name: ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)CC)CC1
• InChI: InChI=1S/C34H46N4O8/c1-8-20(3)30(33(41)37-14-16-38(17-15-37)34(42)46-9-2)36-26-13-11-23-24(19-27(26)40)25(35-21(4)39)12-10-22-18-28(43-5)31(44-6)32(45-7)29(22)23/h11,13,18-20,25,30H,8-10,12,14-17H2,1-7H3,(H,35,39)(H,36,40)
• InChIKey: QEZSASJEJKJCHL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate (CID 163088476) is ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)CC)CC1.

What is the InChIKey of ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate?

The InChIKey is QEZSASJEJKJCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O8/c1-8-20(3)30(33(41)37-14-16-38(17-15-37)34(42)46-9-2)36-26-13-11-23-24(19-27(26)40)25(35-21(4)39)12-10-22-18-28(43-5)31(44-6)32(45-7)29(22)23/h11,13,18-20,25,30H,8-10,12,14-17H2,1-7H3,(H,35,39)(H,36,40).

What are the key properties of ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate has a molecular weight of 638.76 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 163088476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).