N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H38N4O9 — CID 171672050

IUPACN-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=Cn1cc(CN(CCCN2CCOCC2)Cc2ccc(C)o2)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H30N4O2.C6H8O7/c1-4-24-15-19(18(3)21-24)14-23(16-20-7-6-17(2)26-20)9-5-8-22-10-12-25-13-11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6-7,15H,1,5,8-14,16H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRYWOZKNPEKJVLC-UHFFFAOYSA-N
MW550.61 g/mol
LogP1.67
Rot. Bonds14

About N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672050) has the molecular formula C26H38N4O9 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171672050
Molecular FormulaC26H38N4O9
Molecular Weight550.61 g/mol
Exact Mass550.26
IUPAC NameN-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=Cn1cc(CN(CCCN2CCOCC2)Cc2ccc(C)o2)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H30N4O2.C6H8O7/c1-4-24-15-19(18(3)21-24)14-23(16-20-7-6-17(2)26-20)9-5-8-22-10-12-25-13-11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6-7,15H,1,5,8-14,16H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRYWOZKNPEKJVLC-UHFFFAOYSA-N
XLogP1.67
TPSA178.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol
CID 171672043
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 118747299
N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672141
4-[5-[[(5-methylfuran-2-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]furan-2-yl]heptan-4-ol
CID 42839315
3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3626879
N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672061
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 171672175
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)pentanamide
CID 5060616
2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid
CID 69460853
N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670153
3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4674648
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-morpholin-4-ylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 4998735

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672050) is N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is C=Cn1cc(CN(CCCN2CCOCC2)Cc2ccc(C)o2)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is RYWOZKNPEKJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.C6H8O7/c1-4-24-15-19(18(3)21-24)14-23(16-20-7-6-17(2)26-20)9-5-8-22-10-12-25-13-11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6-7,15H,1,5,8-14,16H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 550.61 g/mol, XLogP of 1.67, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).