6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C41H55N5O7S — CID 67061823

About 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 67061823) has the molecular formula C41H55N5O7S and a molecular weight of 761.99 g/mol. Its IUPAC name is 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 67061823
• Molecular Formula: C41H55N5O7S
• Molecular Weight: 761.99 g/mol
• Exact Mass: 761.38
• IUPAC Name: 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(C(O[C@H]3CN[C@@H](Cc4nncn4C)C[C@@H]3c3ccc(COCC(C)COC)cc3)S(=O)(=O)c3ccc(C)cc3)cc21
• InChI: InChI=1S/C41H55N5O7S/c1-29-7-14-35(15-8-29)54(47,48)41(33-13-16-38-37(21-33)46(18-20-52-38)17-6-19-49-4)53-39-24-42-34(23-40-44-43-28-45(40)3)22-36(39)32-11-9-31(10-12-32)27-51-26-30(2)25-50-5/h7-16,21,28,30,34,36,39,41-42H,6,17-20,22-27H2,1-5H3/t30?,34-,36-,39+,41?/m1/s1
• InChIKey: UCIFHPKETKVGHT-TWSVOSCASA-N
• XLogP: 5.40
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.99
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 67061823) is 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(C(O[C@H]3CN[C@@H](Cc4nncn4C)C[C@@H]3c3ccc(COCC(C)COC)cc3)S(=O)(=O)c3ccc(C)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is UCIFHPKETKVGHT-TWSVOSCASA-N. The full InChI is InChI=1S/C41H55N5O7S/c1-29-7-14-35(15-8-29)54(47,48)41(33-13-16-38-37(21-33)46(18-20-52-38)17-6-19-49-4)53-39-24-42-34(23-40-44-43-28-45(40)3)22-36(39)32-11-9-31(10-12-32)27-51-26-30(2)25-50-5/h7-16,21,28,30,34,36,39,41-42H,6,17-20,22-27H2,1-5H3/t30?,34-,36-,39+,41?/m1/s1.

What are the key properties of 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 761.99 g/mol, XLogP of 5.40, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R,6R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67061823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).