(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol

C24H42N2O5 — CID 159205466

IUPAC(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol
SMILESCOCCCOc1cc(C[C@H](CC[C@H](O)[C@@H](N)N2CCOCC2)C(C)C)ccc1OC
InChIInChI=1S/C24H42N2O5/c1-18(2)20(7-8-21(27)24(25)26-10-14-30-15-11-26)16-19-6-9-22(29-4)23(17-19)31-13-5-12-28-3/h6,9,17-18,20-21,24,27H,5,7-8,10-16,25H2,1-4H3/t20-,21-,24-/m0/s1
InChIKeyKPVARWTUWQJEIS-HFMPRLQTSA-N
MW438.61 g/mol
LogP2.68
Rot. Bonds14

About (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol

(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol (PubChem CID 159205466) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol
PubChem CID159205466
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Name(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol
SMILESCOCCCOc1cc(C[C@H](CC[C@H](O)[C@@H](N)N2CCOCC2)C(C)C)ccc1OC
InChIInChI=1S/C24H42N2O5/c1-18(2)20(7-8-21(27)24(25)26-10-14-30-15-11-26)16-19-6-9-22(29-4)23(17-19)31-13-5-12-28-3/h6,9,17-18,20-21,24,27H,5,7-8,10-16,25H2,1-4H3/t20-,21-,24-/m0/s1
InChIKeyKPVARWTUWQJEIS-HFMPRLQTSA-N
XLogP2.68
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride
CID 158156246
(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol
CID 160695275
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide
CID 23625021
(2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride
CID 68591217
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride
CID 23626752
(2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride
CID 11237533
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[2-(morpholin-4-ylamino)-2-oxoethyl]-2-propan-2-ylnonanamide;hydrochloride
CID 70050427
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylnonanamide;hydrochloride
CID 23626754
(3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride
CID 68577642
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
CID 25232079

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol?
The IUPAC name of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol (CID 159205466) is (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol.
What is the SMILES notation for (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol?
The canonical SMILES for (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol is COCCCOc1cc(C[C@H](CC[C@H](O)[C@@H](N)N2CCOCC2)C(C)C)ccc1OC.
What is the InChIKey of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol?
The InChIKey is KPVARWTUWQJEIS-HFMPRLQTSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-18(2)20(7-8-21(27)24(25)26-10-14-30-15-11-26)16-19-6-9-22(29-4)23(17-19)31-13-5-12-28-3/h6,9,17-18,20-21,24,27H,5,7-8,10-16,25H2,1-4H3/t20-,21-,24-/m0/s1.
What are the key properties of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol?
(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol has a molecular weight of 438.61 g/mol, XLogP of 2.68, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol is sourced from PubChem (CID 159205466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).