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

C25H34ClN3O3 — CID 46873460

IUPAC(3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCCCCCC(=O)N1Cc2cc(N)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.Cl
InChIInChI=1S/C25H33N3O3.ClH/c1-5-6-7-8-23(29)28-14-19-12-20(26)10-9-18(19)13-22(28)25(31)27-21-11-15(2)24(30)17(4)16(21)3;/h9-12,22,30H,5-8,13-14,26H2,1-4H3,(H,27,31);1H/t22-;/m0./s1
InChIKeyOERXOABWKUVIRY-FTBISJDPSA-N
MW460.02 g/mol
LogP4.79
Rot. Bonds6

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

(3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (PubChem CID 46873460) has the molecular formula C25H34ClN3O3 and a molecular weight of 460.02 g/mol. Its IUPAC name is (3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
PubChem CID46873460
Molecular FormulaC25H34ClN3O3
Molecular Weight460.02 g/mol
Exact Mass459.23
IUPAC Name(3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCCCCCC(=O)N1Cc2cc(N)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.Cl
InChIInChI=1S/C25H33N3O3.ClH/c1-5-6-7-8-23(29)28-14-19-12-20(26)10-9-18(19)13-22(28)25(31)27-21-11-15(2)24(30)17(4)16(21)3;/h9-12,22,30H,5-8,13-14,26H2,1-4H3,(H,27,31);1H/t22-;/m0./s1
InChIKeyOERXOABWKUVIRY-FTBISJDPSA-N
XLogP4.79
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873569
(3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873461
(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-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)-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
N-(4-hydroxy-2,3,5-trimethylphenyl)undecanamide
CID 19788174
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
CID 43550092
7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 90909907
3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide
CID 77144812
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (CID 46873460) is (3S)-7-amino-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-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is CCCCCC(=O)N1Cc2cc(N)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.Cl.
What is the InChIKey of (3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The InChIKey is OERXOABWKUVIRY-FTBISJDPSA-N. The full InChI is InChI=1S/C25H33N3O3.ClH/c1-5-6-7-8-23(29)28-14-19-12-20(26)10-9-18(19)13-22(28)25(31)27-21-11-15(2)24(30)17(4)16(21)3;/h9-12,22,30H,5-8,13-14,26H2,1-4H3,(H,27,31);1H/t22-;/m0./s1.
What are the key properties of (3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
(3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride has a molecular weight of 460.02 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 46873460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).