6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C34H49N5O5 — CID 67389979

About 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 67389979) has the molecular formula C34H49N5O5 and a molecular weight of 607.80 g/mol. Its IUPAC name is 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 67389979
• Molecular Formula: C34H49N5O5
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.37
• IUPAC Name: 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: CCOC(C)COCc1ccc([C@H]2C[C@H](CCn3cnnc3)NC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C34H49N5O5/c1-4-42-26(2)21-41-22-27-6-9-29(10-7-27)31-19-30(12-14-38-24-36-37-25-38)35-20-34(31)44-23-28-8-11-33-32(18-28)39(15-17-43-33)13-5-16-40-3/h6-11,18,24-26,30-31,34-35H,4-5,12-17,19-23H2,1-3H3/t26?,30-,31+,34-/m0/s1
• InChIKey: WBBAZAAFNVZMOL-WYQLGARPSA-N
• XLogP: 4.58
• TPSA: 92.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	4.58
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,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 67389979) is 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is CCOC(C)COCc1ccc([C@H]2C[C@H](CCn3cnnc3)NC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.

What is the InChIKey of 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is WBBAZAAFNVZMOL-WYQLGARPSA-N. The full InChI is InChI=1S/C34H49N5O5/c1-4-42-26(2)21-41-22-27-6-9-29(10-7-27)31-19-30(12-14-38-24-36-37-25-38)35-20-34(31)44-23-28-8-11-33-32(18-28)39(15-17-43-33)13-5-16-40-3/h6-11,18,24-26,30-31,34-35H,4-5,12-17,19-23H2,1-3H3/t26?,30-,31+,34-/m0/s1.

What are the key properties of 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 607.80 g/mol, XLogP of 4.58, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67389979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).