N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

C29H47N3O4 — CID 67192429

About N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 67192429) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• PubChem CID: 67192429
• Molecular Formula: C29H47N3O4
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.36
• IUPAC Name: N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCC1)NC(=O)N1CCCC([C@@](O)(CCCCOC)c2cccc3c2OCC3)C1
• InChI: InChI=1S/C29H47N3O4/c1-30-20-25(19-22-9-3-4-10-22)31-28(33)32-16-8-12-24(21-32)29(34,15-5-6-17-35-2)26-13-7-11-23-14-18-36-27(23)26/h7,11,13,22,24-25,30,34H,3-6,8-10,12,14-21H2,1-2H3,(H,31,33)/t24?,25?,29-/m0/s1
• InChIKey: SZVIROBNYPYIHV-CHMOGPKOSA-N
• XLogP: 4.22
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The IUPAC name of N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 67192429) is N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The canonical SMILES for N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is CNCC(CC1CCCC1)NC(=O)N1CCCC([C@@](O)(CCCCOC)c2cccc3c2OCC3)C1.

What is the InChIKey of N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The InChIKey is SZVIROBNYPYIHV-CHMOGPKOSA-N. The full InChI is InChI=1S/C29H47N3O4/c1-30-20-25(19-22-9-3-4-10-22)31-28(33)32-16-8-12-24(21-32)29(34,15-5-6-17-35-2)26-13-7-11-23-14-18-36-27(23)26/h7,11,13,22,24-25,30,34H,3-6,8-10,12,14-21H2,1-2H3,(H,31,33)/t24?,25?,29-/m0/s1.

What are the key properties of N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 501.71 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-dihydro-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 67192429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).