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

C32H55N3O5 — CID 45142509

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]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC[C@@H]1N[C@H](CO)Cc2cc(C)c(OC)c(O)c21
InChIInChI=1S/C32H55N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)34-24(3)32(39)33-21-27-29-25(20-26(22-36)35-27)19-23(2)31(40-4)30(29)38/h19,24,26-27,35-36,38H,5-18,20-22H2,1-4H3,(H,33,39)(H,34,37)/t24-,26-,27-/m0/s1
InChIKeyOZZIKIRNPVHYFA-URORMMCBSA-N
MW561.81 g/mol
LogP5.36
Rot. Bonds20

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]hexadecanamide

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 (PubChem CID 45142509) has the molecular formula C32H55N3O5 and a molecular weight of 561.81 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]hexadecanamide.

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]hexadecanamide
PubChem CID45142509
Molecular FormulaC32H55N3O5
Molecular Weight561.81 g/mol
Exact Mass561.41
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]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC[C@@H]1N[C@H](CO)Cc2cc(C)c(OC)c(O)c21
InChIInChI=1S/C32H55N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)34-24(3)32(39)33-21-27-29-25(20-26(22-36)35-27)19-23(2)31(40-4)30(29)38/h19,24,26-27,35-36,38H,5-18,20-22H2,1-4H3,(H,33,39)(H,34,37)/t24-,26-,27-/m0/s1
InChIKeyOZZIKIRNPVHYFA-URORMMCBSA-N
XLogP5.36
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 55.36
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]hexadecanamide 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]tetradecanamide
CID 45142494
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]hexadecanamide?
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]hexadecanamide (CID 45142509) 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]hexadecanamide.
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]hexadecanamide?
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]hexadecanamide is CCCCCCCCCCCCCCCC(=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]hexadecanamide?
The InChIKey is OZZIKIRNPVHYFA-URORMMCBSA-N. The full InChI is InChI=1S/C32H55N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)34-24(3)32(39)33-21-27-29-25(20-26(22-36)35-27)19-23(2)31(40-4)30(29)38/h19,24,26-27,35-36,38H,5-18,20-22H2,1-4H3,(H,33,39)(H,34,37)/t24-,26-,27-/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]hexadecanamide?
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 has a molecular weight of 561.81 g/mol, XLogP of 5.36, 20 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]hexadecanamide is sourced from PubChem (CID 45142509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).