(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H36N2O2 — CID 11853328

IUPAC(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCCCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C27H36N2O2/c1-5-6-7-8-9-14-25(30)29-18-23-13-11-10-12-22(23)17-24(29)27(31)28-26-20(3)15-19(2)16-21(26)4/h10-13,15-16,24H,5-9,14,17-18H2,1-4H3,(H,28,31)/t24-/m1/s1
InChIKeyBFARMPKQQDFNMO-XMMPIXPASA-N
MW420.60 g/mol
LogP5.86
Rot. Bonds8

About (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11853328) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11853328
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCCCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C27H36N2O2/c1-5-6-7-8-9-14-25(30)29-18-23-13-11-10-12-22(23)17-24(29)27(31)28-26-20(3)15-19(2)16-21(26)4/h10-13,15-16,24H,5-9,14,17-18H2,1-4H3,(H,28,31)/t24-/m1/s1
InChIKeyBFARMPKQQDFNMO-XMMPIXPASA-N
XLogP5.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68711501
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853327
[1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid
CID 68712771
(3S)-2-[(2R)-2-methylbutanoyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52528088
(3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873460
(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873569
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
2-[5-(3-methylphenoxy)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195707
(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11854084
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835

Frequently Asked Questions

What is the IUPAC name of (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11853328) is (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCCCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BFARMPKQQDFNMO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36N2O2/c1-5-6-7-8-9-14-25(30)29-18-23-13-11-10-12-22(23)17-24(29)27(31)28-26-20(3)15-19(2)16-21(26)4/h10-13,15-16,24H,5-9,14,17-18H2,1-4H3,(H,28,31)/t24-/m1/s1.
What are the key properties of (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11853328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).