N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide

C31H45N3O5 — CID 42644583

About N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide

N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide (PubChem CID 42644583) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide.

Molecular Properties

• Compound Name: N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide
• PubChem CID: 42644583
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide
• SMILES: CCCCC(=O)NC[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C31H45N3O5/c1-4-5-7-30(35)33-20-25-19-32-21-29(31(25)24-9-11-26(37-3)12-10-24)39-22-23-8-13-28-27(18-23)34(15-17-38-28)14-6-16-36-2/h8-13,18,25,29,31-32H,4-7,14-17,19-22H2,1-3H3,(H,33,35)/t25-,29-,31-/m0/s1
• InChIKey: UYAGJCXJKNINMP-PYISFFCESA-N
• XLogP: 4.13
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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 N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide?

The IUPAC name of N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide (CID 42644583) is N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide.

What is the SMILES notation for N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide?

The canonical SMILES for N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide is CCCCC(=O)NC[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(OC)cc1.

What is the InChIKey of N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide?

The InChIKey is UYAGJCXJKNINMP-PYISFFCESA-N. The full InChI is InChI=1S/C31H45N3O5/c1-4-5-7-30(35)33-20-25-19-32-21-29(31(25)24-9-11-26(37-3)12-10-24)39-22-23-8-13-28-27(18-23)34(15-17-38-28)14-6-16-36-2/h8-13,18,25,29,31-32H,4-7,14-17,19-22H2,1-3H3,(H,33,35)/t25-,29-,31-/m0/s1.

What are the key properties of N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide?

N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide has a molecular weight of 539.72 g/mol, XLogP of 4.13, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]pentanamide is sourced from PubChem (CID 42644583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).