(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H28N2O2 — CID 11853327

IUPAC(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC/C=C/C=C/C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H28N2O2/c1-5-6-7-12-23(28)27-16-21-11-9-8-10-20(21)15-22(27)25(29)26-24-18(3)13-17(2)14-19(24)4/h5-14,22H,15-16H2,1-4H3,(H,26,29)/b6-5+,12-7+/t22-/m0/s1
InChIKeyREBOHOFVKAVVBX-OUICJDCTSA-N
MW388.51 g/mol
LogP4.64
Rot. Bonds4

About (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11853327) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11853327
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC/C=C/C=C/C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H28N2O2/c1-5-6-7-12-23(28)27-16-21-11-9-8-10-20(21)15-22(27)25(29)26-24-18(3)13-17(2)14-19(24)4/h5-14,22H,15-16H2,1-4H3,(H,26,29)/b6-5+,12-7+/t22-/m0/s1
InChIKeyREBOHOFVKAVVBX-OUICJDCTSA-N
XLogP4.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11853327) is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is C/C=C/C=C/C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is REBOHOFVKAVVBX-OUICJDCTSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-5-6-7-12-23(28)27-16-21-11-9-8-10-20(21)15-22(27)25(29)26-24-18(3)13-17(2)14-19(24)4/h5-14,22H,15-16H2,1-4H3,(H,26,29)/b6-5+,12-7+/t22-/m0/s1.
What are the key properties of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11853327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).