methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate

C32H41N3O8 — CID 110207014

About methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate

methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate (PubChem CID 110207014) has the molecular formula C32H41N3O8 and a molecular weight of 595.69 g/mol. Its IUPAC name is methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate
• PubChem CID: 110207014
• Molecular Formula: C32H41N3O8
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.29
• IUPAC Name: methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1
• InChI: InChI=1S/C32H41N3O8/c1-19(36)34-24-10-8-21-17-27(40-2)30(41-3)31(42-4)29(21)22-9-11-25(26(37)18-23(22)24)33-14-6-7-28(38)35-15-12-20(13-16-35)32(39)43-5/h9,11,17-18,20,24H,6-8,10,12-16H2,1-5H3,(H,33,37)(H,34,36)/t24-/m0/s1
• InChIKey: RJTOUTCMWJSBGA-DEOSSOPVSA-N
• XLogP: 3.47
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate (CID 110207014) is methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate.

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

The canonical SMILES for methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1.

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

The InChIKey is RJTOUTCMWJSBGA-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H41N3O8/c1-19(36)34-24-10-8-21-17-27(40-2)30(41-3)31(42-4)29(21)22-9-11-25(26(37)18-23(22)24)33-14-6-7-28(38)35-15-12-20(13-16-35)32(39)43-5/h9,11,17-18,20,24H,6-8,10,12-16H2,1-5H3,(H,33,37)(H,34,36)/t24-/m0/s1.

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

methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate has a molecular weight of 595.69 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 110207014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).