6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C30H42N6O4 — CID 143300330

About 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 143300330) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 143300330
• Molecular Formula: C30H42N6O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.33
• IUPAC Name: 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](C[C@@H](C)n4nnc(C)n4)CC3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C30H42N6O4/c1-21(36-33-22(2)32-34-36)16-25-18-27(24-7-9-26(38-4)10-8-24)30(19-31-25)40-20-23-6-11-29-28(17-23)35(13-15-39-29)12-5-14-37-3/h6-11,17,21,25,27,30-31H,5,12-16,18-20H2,1-4H3/t21-,25+,27?,30+/m1/s1
• InChIKey: JWIHWERGUPMQOZ-ZENOHWTDSA-N
• XLogP: 3.91
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 143300330) is 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](C[C@@H](C)n4nnc(C)n4)CC3c3ccc(OC)cc3)cc21.

What is the InChIKey of 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is JWIHWERGUPMQOZ-ZENOHWTDSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-21(36-33-22(2)32-34-36)16-25-18-27(24-7-9-26(38-4)10-8-24)30(19-31-25)40-20-23-6-11-29-28(17-23)35(13-15-39-29)12-5-14-37-3/h6-11,17,21,25,27,30-31H,5,12-16,18-20H2,1-4H3/t21-,25+,27?,30+/m1/s1.

What are the key properties of 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 550.70 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,6R)-4-(4-methoxyphenyl)-6-[(2R)-2-(5-methyltetrazol-2-yl)propyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 143300330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).