6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C41H56N6O7S — CID 67389592

IUPAC6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCCO[C@H](C)COCc1ccc([C@H]2C[C@H](C[C@@H](C)c3nn[nH]n3)NC[C@@H]2OC(c2ccc3c(c2)N(CCCOC)CCO3)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C41H56N6O7S/c1-6-52-30(4)26-51-27-31-10-12-32(13-11-31)36-24-34(22-29(3)40-43-45-46-44-40)42-25-39(36)54-41(55(48,49)35-15-8-28(2)9-16-35)33-14-17-38-37(23-33)47(19-21-53-38)18-7-20-50-5/h8-17,23,29-30,34,36,39,41-42H,6-7,18-22,24-27H2,1-5H3,(H,43,44,45,46)/t29-,30-,34+,36-,39+,41?/m1/s1
InChIKeyDGPDCUWXGGFKID-VCJMBCDPSA-N
MW777.00 g/mol
LogP5.88
Rot. Bonds19

About 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 67389592) has the molecular formula C41H56N6O7S and a molecular weight of 777.00 g/mol. Its IUPAC name is 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID67389592
Molecular FormulaC41H56N6O7S
Molecular Weight777.00 g/mol
Exact Mass776.39
IUPAC Name6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCCO[C@H](C)COCc1ccc([C@H]2C[C@H](C[C@@H](C)c3nn[nH]n3)NC[C@@H]2OC(c2ccc3c(c2)N(CCCOC)CCO3)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C41H56N6O7S/c1-6-52-30(4)26-51-27-31-10-12-32(13-11-31)36-24-34(22-29(3)40-43-45-46-44-40)42-25-39(36)54-41(55(48,49)35-15-8-28(2)9-16-35)33-14-17-38-37(23-33)47(19-21-53-38)18-7-20-50-5/h8-17,23,29-30,34,36,39,41-42H,6-7,18-22,24-27H2,1-5H3,(H,43,44,45,46)/t29-,30-,34+,36-,39+,41?/m1/s1
InChIKeyDGPDCUWXGGFKID-VCJMBCDPSA-N
XLogP5.88
TPSA150.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 67389592) is 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]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,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is CCO[C@H](C)COCc1ccc([C@H]2C[C@H](C[C@@H](C)c3nn[nH]n3)NC[C@@H]2OC(c2ccc3c(c2)N(CCCOC)CCO3)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is DGPDCUWXGGFKID-VCJMBCDPSA-N. The full InChI is InChI=1S/C41H56N6O7S/c1-6-52-30(4)26-51-27-31-10-12-32(13-11-31)36-24-34(22-29(3)40-43-45-46-44-40)42-25-39(36)54-41(55(48,49)35-15-8-28(2)9-16-35)33-14-17-38-37(23-33)47(19-21-53-38)18-7-20-50-5/h8-17,23,29-30,34,36,39,41-42H,6-7,18-22,24-27H2,1-5H3,(H,43,44,45,46)/t29-,30-,34+,36-,39+,41?/m1/s1.
What are the key properties of 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 777.00 g/mol, XLogP of 5.88, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R,6S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-6-[(2R)-2-(2H-tetrazol-5-yl)propyl]piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67389592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).