(2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one

C28H39N3O5 — CID 67593200

About (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one

(2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (PubChem CID 67593200) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 67593200
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@H](C)N)CC[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C28H39N3O5/c1-20(29)28(32)31-13-11-24(22-6-8-23(34-3)9-7-22)27(18-31)36-19-21-5-10-26-25(17-21)30(14-16-35-26)12-4-15-33-2/h5-10,17,20,24,27H,4,11-16,18-19,29H2,1-3H3/t20-,24+,27-/m0/s1
• InChIKey: SMRXQEMVJWJJOI-VLUSQRCCSA-N
• XLogP: 3.18
• TPSA: 86.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
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 (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (CID 67593200) is (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@H](C)N)CC[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

The InChIKey is SMRXQEMVJWJJOI-VLUSQRCCSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-20(29)28(32)31-13-11-24(22-6-8-23(34-3)9-7-22)27(18-31)36-19-21-5-10-26-25(17-21)30(14-16-35-26)12-4-15-33-2/h5-10,17,20,24,27H,4,11-16,18-19,29H2,1-3H3/t20-,24+,27-/m0/s1.

What are the key properties of (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

(2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one has a molecular weight of 497.64 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(3R,4R)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 67593200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).