7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C27H33N3O3 — CID 90711706

IUPAC7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC=CC=CC(=O)N1CCc2ccc(N(C)C)cc2C1C(=O)Nc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C27H33N3O3/c1-7-8-9-10-24(31)30-14-13-20-11-12-21(29(5)6)16-22(20)25(30)27(33)28-23-15-17(2)26(32)19(4)18(23)3/h7-12,15-16,25,32H,13-14H2,1-6H3,(H,28,33)
InChIKeyXAEBWHPQSAWQLT-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.58
Rot. Bonds5

About 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 90711706) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID90711706
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC=CC=CC(=O)N1CCc2ccc(N(C)C)cc2C1C(=O)Nc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C27H33N3O3/c1-7-8-9-10-24(31)30-14-13-20-11-12-21(29(5)6)16-22(20)25(30)27(33)28-23-15-17(2)26(32)19(4)18(23)3/h7-12,15-16,25,32H,13-14H2,1-6H3,(H,28,33)
InChIKeyXAEBWHPQSAWQLT-UHFFFAOYSA-N
XLogP4.58
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 90711706) is 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC=CC=CC(=O)N1CCc2ccc(N(C)C)cc2C1C(=O)Nc1cc(C)c(O)c(C)c1C.
What is the InChIKey of 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is XAEBWHPQSAWQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-7-8-9-10-24(31)30-14-13-20-11-12-21(29(5)6)16-22(20)25(30)27(33)28-23-15-17(2)26(32)19(4)18(23)3/h7-12,15-16,25,32H,13-14H2,1-6H3,(H,28,33).
What are the key properties of 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 90711706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).