[(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate

C29H38ClN3O5 — CID 68782152

About [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate

[(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate (PubChem CID 68782152) has the molecular formula C29H38ClN3O5 and a molecular weight of 544.09 g/mol. Its IUPAC name is [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate.

Molecular Properties

• Compound Name: [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate
• PubChem CID: 68782152
• Molecular Formula: C29H38ClN3O5
• Molecular Weight: 544.09 g/mol
• Exact Mass: 543.25
• IUPAC Name: [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate
• SMILES: CNCCCC(=O)N1CCCC([C@@](O)(CCCOC(N)=O)c2cccc(Cl)c2-c2ccc3c(c2)OCC3)C1
• InChI: InChI=1S/C29H38ClN3O5/c1-32-14-3-9-26(34)33-15-4-6-22(19-33)29(36,13-5-16-38-28(31)35)23-7-2-8-24(30)27(23)21-11-10-20-12-17-37-25(20)18-21/h2,7-8,10-11,18,22,32,36H,3-6,9,12-17,19H2,1H3,(H2,31,35)/t22?,29-/m0/s1
• InChIKey: TVJUYBWRECMFDI-JKDDQTOVSA-N
• XLogP: 4.24
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.09
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate?

The IUPAC name of [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate (CID 68782152) is [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate.

What is the SMILES notation for [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate?

The canonical SMILES for [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate is CNCCCC(=O)N1CCCC([C@@](O)(CCCOC(N)=O)c2cccc(Cl)c2-c2ccc3c(c2)OCC3)C1.

What is the InChIKey of [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate?

The InChIKey is TVJUYBWRECMFDI-JKDDQTOVSA-N. The full InChI is InChI=1S/C29H38ClN3O5/c1-32-14-3-9-26(34)33-15-4-6-22(19-33)29(36,13-5-16-38-28(31)35)23-7-2-8-24(30)27(23)21-11-10-20-12-17-37-25(20)18-21/h2,7-8,10-11,18,22,32,36H,3-6,9,12-17,19H2,1H3,(H2,31,35)/t22?,29-/m0/s1.

What are the key properties of [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate?

[(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate has a molecular weight of 544.09 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate is sourced from PubChem (CID 68782152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).