5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

C41H55N3O7 — CID 70298376

About 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 70298376) has the molecular formula C41H55N3O7 and a molecular weight of 701.90 g/mol. Its IUPAC name is 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
• PubChem CID: 70298376
• Molecular Formula: C41H55N3O7
• Molecular Weight: 701.90 g/mol
• Exact Mass: 701.40
• IUPAC Name: 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
• SMILES: CC(=O)NCCN1CCCc2ccc(COC3CN(C(=O)OCCCCCO)CCC3c3ccc(OCCCOCc4ccccc4)cc3)cc21
• InChI: InChI=1S/C41H55N3O7/c1-32(46)42-20-23-43-21-8-12-36-14-13-34(28-39(36)43)31-51-40-29-44(41(47)50-26-7-3-6-24-45)22-19-38(40)35-15-17-37(18-16-35)49-27-9-25-48-30-33-10-4-2-5-11-33/h2,4-5,10-11,13-18,28,38,40,45H,3,6-9,12,19-27,29-31H2,1H3,(H,42,46)
• InChIKey: FFSNDKYQMKOJKT-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.90
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

The IUPAC name of 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (CID 70298376) is 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

The canonical SMILES for 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is CC(=O)NCCN1CCCc2ccc(COC3CN(C(=O)OCCCCCO)CCC3c3ccc(OCCCOCc4ccccc4)cc3)cc21.

What is the InChIKey of 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

The InChIKey is FFSNDKYQMKOJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O7/c1-32(46)42-20-23-43-21-8-12-36-14-13-34(28-39(36)43)31-51-40-29-44(41(47)50-26-7-3-6-24-45)22-19-38(40)35-15-17-37(18-16-35)49-27-9-25-48-30-33-10-4-2-5-11-33/h2,4-5,10-11,13-18,28,38,40,45H,3,6-9,12,19-27,29-31H2,1H3,(H,42,46).

What are the key properties of 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 701.90 g/mol, XLogP of 6.23, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxypentyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 70298376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).