N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide

C30H51N3O5 — CID 45142494

IUPACN-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC[C@@H]1N[C@H](CO)Cc2cc(C)c(OC)c(O)c21
InChIInChI=1S/C30H51N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(35)32-22(3)30(37)31-19-25-27-23(18-24(20-34)33-25)17-21(2)29(38-4)28(27)36/h17,22,24-25,33-34,36H,5-16,18-20H2,1-4H3,(H,31,37)(H,32,35)/t22-,24-,25-/m0/s1
InChIKeyHANYBDXWEMOGHJ-HVCNVCAESA-N
MW533.75 g/mol
LogP4.58
Rot. Bonds18

About N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide

N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide (PubChem CID 45142494) has the molecular formula C30H51N3O5 and a molecular weight of 533.75 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide
PubChem CID45142494
Molecular FormulaC30H51N3O5
Molecular Weight533.75 g/mol
Exact Mass533.38
IUPAC NameN-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC[C@@H]1N[C@H](CO)Cc2cc(C)c(OC)c(O)c21
InChIInChI=1S/C30H51N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(35)32-22(3)30(37)31-19-25-27-23(18-24(20-34)33-25)17-21(2)29(38-4)28(27)36/h17,22,24-25,33-34,36H,5-16,18-20H2,1-4H3,(H,31,37)(H,32,35)/t22-,24-,25-/m0/s1
InChIKeyHANYBDXWEMOGHJ-HVCNVCAESA-N
XLogP4.58
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.75
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]hexadecanamide
CID 45142509
N-[(2S)-1-oxo-1-[[(1R,2S,10R,12S,13S)-8,12,19-trihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]propan-2-yl]dodecanamide
CID 45142505
N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide
CID 45142506
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]octanamide
CID 162387449
methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate
CID 607811
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
[(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 58912832
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
2-(hexanoylamino)propanoic acid
CID 2828500
N-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)hexadecanamide
CID 19788185
N-[(2S)-3-hydroxy-1-(methoxymethylamino)-1-oxopropan-2-yl]dodecanamide
CID 139696676
sodium (2S)-2-(heptadecanoylamino)propanoate
CID 141395192

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide?
The IUPAC name of N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide (CID 45142494) is N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide.
What is the SMILES notation for N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide?
The canonical SMILES for N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC[C@@H]1N[C@H](CO)Cc2cc(C)c(OC)c(O)c21.
What is the InChIKey of N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide?
The InChIKey is HANYBDXWEMOGHJ-HVCNVCAESA-N. The full InChI is InChI=1S/C30H51N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(35)32-22(3)30(37)31-19-25-27-23(18-24(20-34)33-25)17-21(2)29(38-4)28(27)36/h17,22,24-25,33-34,36H,5-16,18-20H2,1-4H3,(H,31,37)(H,32,35)/t22-,24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide?
N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide has a molecular weight of 533.75 g/mol, XLogP of 4.58, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R,3S)-8-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide is sourced from PubChem (CID 45142494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).