1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone

C35H43N3O4 — CID 59457300

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone (PubChem CID 59457300) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone
• PubChem CID: 59457300
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CC(=O)N4CCCc5ccccc54)cc3)cc21
• InChI: InChI=1S/C35H43N3O4/c1-40-20-5-17-37-19-21-41-33-14-11-27(22-32(33)37)25-42-34-24-36-16-15-30(34)28-12-9-26(10-13-28)23-35(39)38-18-4-7-29-6-2-3-8-31(29)38/h2-3,6,8-14,22,30,34,36H,4-5,7,15-21,23-25H2,1H3/t30-,34+/m1/s1
• InChIKey: QPMSSTQHNYLDTQ-HKFHRXRESA-N
• XLogP: 5.11
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone?

The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone (CID 59457300) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone.

What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone?

The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CC(=O)N4CCCc5ccccc54)cc3)cc21.

What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone?

The InChIKey is QPMSSTQHNYLDTQ-HKFHRXRESA-N. The full InChI is InChI=1S/C35H43N3O4/c1-40-20-5-17-37-19-21-41-33-14-11-27(22-32(33)37)25-42-34-24-36-16-15-30(34)28-12-9-26(10-13-28)23-35(39)38-18-4-7-29-6-2-3-8-31(29)38/h2-3,6,8-14,22,30,34,36H,4-5,7,15-21,23-25H2,1H3/t30-,34+/m1/s1.

What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone?

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone has a molecular weight of 569.75 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 59457300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).