7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C26H33N3O3 — CID 90909907

IUPAC7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1cc(NC(=O)C2c3cc(N)ccc3CCN2C(=O)C=CCC(C)C)c(C)c(C)c1O
InChIInChI=1S/C26H33N3O3/c1-15(2)7-6-8-23(30)29-12-11-19-9-10-20(27)14-21(19)24(29)26(32)28-22-13-16(3)25(31)18(5)17(22)4/h6,8-10,13-15,24,31H,7,11-12,27H2,1-5H3,(H,28,32)
InChIKeyFBZLHPRLLCAJQW-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.57
Rot. Bonds5

About 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 90909907) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID90909907
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1cc(NC(=O)C2c3cc(N)ccc3CCN2C(=O)C=CCC(C)C)c(C)c(C)c1O
InChIInChI=1S/C26H33N3O3/c1-15(2)7-6-8-23(30)29-12-11-19-9-10-20(27)14-21(19)24(29)26(32)28-22-13-16(3)25(31)18(5)17(22)4/h6,8-10,13-15,24,31H,7,11-12,27H2,1-5H3,(H,28,32)
InChIKeyFBZLHPRLLCAJQW-UHFFFAOYSA-N
XLogP4.57
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.57
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 90909907) is 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is Cc1cc(NC(=O)C2c3cc(N)ccc3CCN2C(=O)C=CCC(C)C)c(C)c(C)c1O.
What is the InChIKey of 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is FBZLHPRLLCAJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-15(2)7-6-8-23(30)29-12-11-19-9-10-20(27)14-21(19)24(29)26(32)28-22-13-16(3)25(31)18(5)17(22)4/h6,8-10,13-15,24,31H,7,11-12,27H2,1-5H3,(H,28,32).
What are the key properties of 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 90909907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).