(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride

C27H38ClN3O3 — CID 46873569

IUPAC(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCCCCCC(=O)N1Cc2cc(N(C)C)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.Cl
InChIInChI=1S/C27H37N3O3.ClH/c1-7-8-9-10-25(31)30-16-21-14-22(29(5)6)12-11-20(21)15-24(30)27(33)28-23-13-17(2)26(32)19(4)18(23)3;/h11-14,24,32H,7-10,15-16H2,1-6H3,(H,28,33);1H/t24-;/m0./s1
InChIKeyYVWMYFMNJYRBIM-JIDHJSLPSA-N
MW488.07 g/mol
LogP5.28
Rot. Bonds7

About (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride

(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (PubChem CID 46873569) has the molecular formula C27H38ClN3O3 and a molecular weight of 488.07 g/mol. Its IUPAC name is (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
PubChem CID46873569
Molecular FormulaC27H38ClN3O3
Molecular Weight488.07 g/mol
Exact Mass487.26
IUPAC Name(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCCCCCC(=O)N1Cc2cc(N(C)C)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.Cl
InChIInChI=1S/C27H37N3O3.ClH/c1-7-8-9-10-25(31)30-16-21-14-22(29(5)6)12-11-20(21)15-24(30)27(33)28-23-13-17(2)26(32)19(4)18(23)3;/h11-14,24,32H,7-10,15-16H2,1-6H3,(H,28,33);1H/t24-;/m0./s1
InChIKeyYVWMYFMNJYRBIM-JIDHJSLPSA-N
XLogP5.28
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.07
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873460
(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11854084
(3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873461
(3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11854598
3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 87545481
(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853328
(3S)-7-amino-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873465
(3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11855374
3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide
CID 77144812
[4-[[2-hexanoyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate
CID 87545540
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-pentanoylpyrrolidine-2-carboxamide
CID 4241346
[4-[[7-(dimethylamino)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]-2,3,6-trimethylphenyl] acetate
CID 87545965

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (CID 46873569) is (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is CCCCCC(=O)N1Cc2cc(N(C)C)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.Cl.
What is the InChIKey of (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The InChIKey is YVWMYFMNJYRBIM-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H37N3O3.ClH/c1-7-8-9-10-25(31)30-16-21-14-22(29(5)6)12-11-20(21)15-24(30)27(33)28-23-13-17(2)26(32)19(4)18(23)3;/h11-14,24,32H,7-10,15-16H2,1-6H3,(H,28,33);1H/t24-;/m0./s1.
What are the key properties of (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride has a molecular weight of 488.07 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 46873569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).