(4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid

C28H34N4O3 — CID 135275542

IUPAC(4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid
SMILESC=C(N)/C(=C\C=C(/C)C(CC(=O)O)c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)N(N)CC
InChIInChI=1S/C28H34N4O3/c1-4-32(30)26(20(3)29)13-10-19(2)25(17-27(33)34)23-12-11-21-14-15-31(18-24(21)16-23)28(35)22-8-6-5-7-9-22/h5-13,16,25H,3-4,14-15,17-18,29-30H2,1-2H3,(H,33,34)/b19-10+,26-13+
InChIKeyZHIJCTWHGFBTFT-LQECEYKNSA-N
MW474.61 g/mol
LogP3.94
Rot. Bonds9

About (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid

(4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid (PubChem CID 135275542) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid.

Molecular Properties

Compound Name(4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid
PubChem CID135275542
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid
SMILESC=C(N)/C(=C\C=C(/C)C(CC(=O)O)c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)N(N)CC
InChIInChI=1S/C28H34N4O3/c1-4-32(30)26(20(3)29)13-10-19(2)25(17-27(33)34)23-12-11-21-14-15-31(18-24(21)16-23)28(35)22-8-6-5-7-9-22/h5-13,16,25H,3-4,14-15,17-18,29-30H2,1-2H3,(H,33,34)/b19-10+,26-13+
InChIKeyZHIJCTWHGFBTFT-LQECEYKNSA-N
XLogP3.94
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135275599
[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 82175757
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 82175773
3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263834
[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium
CID 142408172
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263808
3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 142441379
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 142408235

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid?
The IUPAC name of (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid (CID 135275542) is (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid.
What is the SMILES notation for (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid?
The canonical SMILES for (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid is C=C(N)/C(=C\C=C(/C)C(CC(=O)O)c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)N(N)CC.
What is the InChIKey of (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid?
The InChIKey is ZHIJCTWHGFBTFT-LQECEYKNSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-4-32(30)26(20(3)29)13-10-19(2)25(17-27(33)34)23-12-11-21-14-15-31(18-24(21)16-23)28(35)22-8-6-5-7-9-22/h5-13,16,25H,3-4,14-15,17-18,29-30H2,1-2H3,(H,33,34)/b19-10+,26-13+.
What are the key properties of (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid?
(4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid has a molecular weight of 474.61 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid is sourced from PubChem (CID 135275542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).