(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

C25H30ClN3O3 — CID 46873465

IUPAC(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
SMILESC/C=C/C=C/C(=O)N1Cc2cc(N)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.Cl
InChIInChI=1S/C25H29N3O3.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;/h5-12,22,30H,13-14,26H2,1-4H3,(H,27,31);1H/b6-5+,8-7+;/t22-;/m0./s1
InChIKeyLQIMGPWTJKZZGC-NMHCQKIJSA-N
MW455.99 g/mol
LogP4.35
Rot. Bonds4

About (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

(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 (PubChem CID 46873465) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46873465
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name(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
SMILESC/C=C/C=C/C(=O)N1Cc2cc(N)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.Cl
InChIInChI=1S/C25H29N3O3.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;/h5-12,22,30H,13-14,26H2,1-4H3,(H,27,31);1H/b6-5+,8-7+;/t22-;/m0./s1
InChIKeyLQIMGPWTJKZZGC-NMHCQKIJSA-N
XLogP4.35
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.35
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873460
(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-[(2E,4E)-hexa-2,4-dienoyl]-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853327
7-(dimethylamino)-2-hexa-2,4-dienoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 90711706
(3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11854598
(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873569
7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(5-methylhex-2-enoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 90909907
(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11854084
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
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
CID 61327150
1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 118351453
7-amino-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 20588416

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C=C/C(=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-[(2E,4E)-hexa-2,4-dienoyl]-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The InChIKey is LQIMGPWTJKZZGC-NMHCQKIJSA-N. The full InChI is InChI=1S/C25H29N3O3.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;/h5-12,22,30H,13-14,26H2,1-4H3,(H,27,31);1H/b6-5+,8-7+;/t22-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 455.99 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46873465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).