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

C25H34ClN3O3 — CID 46873461

IUPAC(3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)[C@@H]2Cc3ccc(N)cc3CN2C(=O)CCC(C)C)c(C)c(C)c1O.Cl
InChIInChI=1S/C25H33N3O3.ClH/c1-14(2)6-9-23(29)28-13-19-11-20(26)8-7-18(19)12-22(28)25(31)27-21-10-15(3)24(30)17(5)16(21)4;/h7-8,10-11,14,22,30H,6,9,12-13,26H2,1-5H3,(H,27,31);1H/t22-;/m0./s1
InChIKeyXAKDRYHPQCSTFZ-FTBISJDPSA-N
MW460.02 g/mol
LogP4.65
Rot. Bonds5

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

(3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (PubChem CID 46873461) has the molecular formula C25H34ClN3O3 and a molecular weight of 460.02 g/mol. Its IUPAC name is (3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
PubChem CID46873461
Molecular FormulaC25H34ClN3O3
Molecular Weight460.02 g/mol
Exact Mass459.23
IUPAC Name(3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)[C@@H]2Cc3ccc(N)cc3CN2C(=O)CCC(C)C)c(C)c(C)c1O.Cl
InChIInChI=1S/C25H33N3O3.ClH/c1-14(2)6-9-23(29)28-13-19-11-20(26)8-7-18(19)12-22(28)25(31)27-21-10-15(3)24(30)17(5)16(21)4;/h7-8,10-11,14,22,30H,6,9,12-13,26H2,1-5H3,(H,27,31);1H/t22-;/m0./s1
InChIKeyXAKDRYHPQCSTFZ-FTBISJDPSA-N
XLogP4.65
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-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)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873569
(3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11854598
(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11854084
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
7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 90909907
1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 118351453
(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853328
(3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoro-5-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311567
benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126010583
(3S)-N-[(2S)-4-amino-1-(4-chloro-2,5-dimethylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311560

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (CID 46873461) is (3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is Cc1cc(NC(=O)[C@@H]2Cc3ccc(N)cc3CN2C(=O)CCC(C)C)c(C)c(C)c1O.Cl.
What is the InChIKey of (3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The InChIKey is XAKDRYHPQCSTFZ-FTBISJDPSA-N. The full InChI is InChI=1S/C25H33N3O3.ClH/c1-14(2)6-9-23(29)28-13-19-11-20(26)8-7-18(19)12-22(28)25(31)27-21-10-15(3)24(30)17(5)16(21)4;/h7-8,10-11,14,22,30H,6,9,12-13,26H2,1-5H3,(H,27,31);1H/t22-;/m0./s1.
What are the key properties of (3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
(3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride has a molecular weight of 460.02 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 46873461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).