1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea

C28H46N4O5 — CID 143854588

About 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea

1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea (PubChem CID 143854588) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea.

Molecular Properties

• Compound Name: 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea
• PubChem CID: 143854588
• Molecular Formula: C28H46N4O5
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.35
• IUPAC Name: 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea
• SMILES: COCCCN1CCOc2ccc(CO[C@@H]3CCC(CC(C)(C)NC(=O)NC4CCOCC4)NC3)cc21
• InChI: InChI=1S/C28H46N4O5/c1-28(2,31-27(33)30-22-9-14-35-15-10-22)18-23-6-7-24(19-29-23)37-20-21-5-8-26-25(17-21)32(12-16-36-26)11-4-13-34-3/h5,8,17,22-24,29H,4,6-7,9-16,18-20H2,1-3H3,(H2,30,31,33)/t23?,24-/m1/s1
• InChIKey: LYYKLEFQEGSVMS-XMMISQBUSA-N
• XLogP: 3.21
• TPSA: 93.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea?

The IUPAC name of 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea (CID 143854588) is 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea.

What is the SMILES notation for 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea?

The canonical SMILES for 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea is COCCCN1CCOc2ccc(CO[C@@H]3CCC(CC(C)(C)NC(=O)NC4CCOCC4)NC3)cc21.

What is the InChIKey of 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea?

The InChIKey is LYYKLEFQEGSVMS-XMMISQBUSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-28(2,31-27(33)30-22-9-14-35-15-10-22)18-23-6-7-24(19-29-23)37-20-21-5-8-26-25(17-21)32(12-16-36-26)11-4-13-34-3/h5,8,17,22-24,29H,4,6-7,9-16,18-20H2,1-3H3,(H2,30,31,33)/t23?,24-/m1/s1.

What are the key properties of 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea?

1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea has a molecular weight of 518.70 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropan-2-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 143854588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).