ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen

C34H57N3O6 — CID 143300262

IUPACethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen
SMILESCC.CCc1ccc([C@H]2[C@H](O)CNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.C[C@@H]1COC[C@H](C)N1O.[H][H]
InChIInChI=1S/C26H36N2O4.C6H13NO2.C2H6.H2/c1-3-19-5-8-21(9-6-19)26-23(29)16-27-17-25(26)32-18-20-7-10-24-22(15-20)28(12-14-31-24)11-4-13-30-2;1-5-3-9-4-6(2)7(5)8;1-2;/h5-10,15,23,25-27,29H,3-4,11-14,16-18H2,1-2H3;5-6,8H,3-4H2,1-2H3;1-2H3;1H/t23-,25+,26+;5-,6+;;/m1.../s1
InChIKeyXOQCQQHZTQIDSU-XAJMVNDRSA-N
MW603.85 g/mol
LogP4.87
Rot. Bonds9

About ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen

ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen (PubChem CID 143300262) has the molecular formula C34H57N3O6 and a molecular weight of 603.85 g/mol. Its IUPAC name is ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen.

Molecular Properties

Compound Nameethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen
PubChem CID143300262
Molecular FormulaC34H57N3O6
Molecular Weight603.85 g/mol
Exact Mass603.42
IUPAC Nameethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen
SMILESCC.CCc1ccc([C@H]2[C@H](O)CNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.C[C@@H]1COC[C@H](C)N1O.[H][H]
InChIInChI=1S/C26H36N2O4.C6H13NO2.C2H6.H2/c1-3-19-5-8-21(9-6-19)26-23(29)16-27-17-25(26)32-18-20-7-10-24-22(15-20)28(12-14-31-24)11-4-13-30-2;1-5-3-9-4-6(2)7(5)8;1-2;/h5-10,15,23,25-27,29H,3-4,11-14,16-18H2,1-2H3;5-6,8H,3-4H2,1-2H3;1-2H3;1H/t23-,25+,26+;5-,6+;;/m1.../s1
InChIKeyXOQCQQHZTQIDSU-XAJMVNDRSA-N
XLogP4.87
TPSA95.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.85
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen with MolForge

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Related Compounds

(3R,4R)-4-[4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl]-3-(1,2,3,4-tetrahydro-quinolin-7-ylmethoxy)-piperidine
CID 25099190
7-{(3R,4R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-piperidin-3-yloxymethyl}-1,2,3,4-tetrahydro-quinoline
CID 9826726
USRE49080, Example 66
CID 52913627
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-benzo[1,4]oxazin-6-ylmethyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
CID 52913527
(2S,3R,4R,5S,6R)-2-[3-(3,4-Dihydro-2H-benzo[1,4]oxazin-6-ylmethyl)-4-isopropyl-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
CID 52913630
USRE49080, Example 31
CID 52914517
(3S,4S,5R)-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 11519947
(3S,4S,5R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 16656757
4-[4-[3-(2-Fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 16735474
4-[4-[1-(2-Fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 16735475
4-[4-[3-(3-Fluorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 16735946
1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline
CID 21253771

Frequently Asked Questions

What is the IUPAC name of ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen?
The IUPAC name of ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen (CID 143300262) is ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen.
What is the SMILES notation for ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen?
The canonical SMILES for ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen is CC.CCc1ccc([C@H]2[C@H](O)CNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.C[C@@H]1COC[C@H](C)N1O.[H][H].
What is the InChIKey of ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen?
The InChIKey is XOQCQQHZTQIDSU-XAJMVNDRSA-N. The full InChI is InChI=1S/C26H36N2O4.C6H13NO2.C2H6.H2/c1-3-19-5-8-21(9-6-19)26-23(29)16-27-17-25(26)32-18-20-7-10-24-22(15-20)28(12-14-31-24)11-4-13-30-2;1-5-3-9-4-6(2)7(5)8;1-2;/h5-10,15,23,25-27,29H,3-4,11-14,16-18H2,1-2H3;5-6,8H,3-4H2,1-2H3;1-2H3;1H/t23-,25+,26+;5-,6+;;/m1.../s1.
What are the key properties of ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen?
ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen has a molecular weight of 603.85 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen is sourced from PubChem (CID 143300262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).