3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C35H37N3O5 — CID 6669444

About 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 6669444) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 6669444
• Molecular Formula: C35H37N3O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.27
• IUPAC Name: 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: O=C(C1=C[C@@H](c2cccc3c2Cc2ccccc2-3)C[C@@H](OCCCCO)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C35H37N3O5/c39-18-5-6-19-42-33-22-24(27-10-7-11-28-26-9-2-1-8-23(26)20-29(27)28)21-32(43-33)34(40)37-16-14-25(15-17-37)38-31-13-4-3-12-30(31)36-35(38)41/h1-4,7-13,21,24-25,33,39H,5-6,14-20,22H2,(H,36,41)/t24-,33+/m1/s1
• InChIKey: QZXIZIGUPKDRPZ-IANOAQMISA-N
• XLogP: 5.27
• TPSA: 96.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
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 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 6669444) is 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(C1=C[C@@H](c2cccc3c2Cc2ccccc2-3)C[C@@H](OCCCCO)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is QZXIZIGUPKDRPZ-IANOAQMISA-N. The full InChI is InChI=1S/C35H37N3O5/c39-18-5-6-19-42-33-22-24(27-10-7-11-28-26-9-2-1-8-23(26)20-29(27)28)21-32(43-33)34(40)37-16-14-25(15-17-37)38-31-13-4-3-12-30(31)36-35(38)41/h1-4,7-13,21,24-25,33,39H,5-6,14-20,22H2,(H,36,41)/t24-,33+/m1/s1.

What are the key properties of 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 579.70 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 6669444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).