[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium

C28H34N5O4+ — CID 142408172

IUPAC[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium
SMILESCCN(N)c1ccc(C(CC(=O)O)c2cc3c(c([NH2+]O)c2)CCN(C(=O)c2ccccc2)C3)c(C)c1N
InChIInChI=1S/C28H33N5O4/c1-3-33(30)25-10-9-21(17(2)27(25)29)23(15-26(34)35)19-13-20-16-32(12-11-22(20)24(14-19)31-37)28(36)18-7-5-4-6-8-18/h4-10,13-14,23,31,37H,3,11-12,15-16,29-30H2,1-2H3,(H,34,35)/p+1
InChIKeyWYADDSFACFUCEH-UHFFFAOYSA-O
MW504.61 g/mol
LogP2.67
Rot. Bonds8

About [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium

[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium (PubChem CID 142408172) has the molecular formula C28H34N5O4+ and a molecular weight of 504.61 g/mol. Its IUPAC name is [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium.

Molecular Properties

Compound Name[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium
PubChem CID142408172
Molecular FormulaC28H34N5O4+
Molecular Weight504.61 g/mol
Exact Mass504.26
IUPAC Name[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium
SMILESCCN(N)c1ccc(C(CC(=O)O)c2cc3c(c([NH2+]O)c2)CCN(C(=O)c2ccccc2)C3)c(C)c1N
InChIInChI=1S/C28H33N5O4/c1-3-33(30)25-10-9-21(17(2)27(25)29)23(15-26(34)35)19-13-20-16-32(12-11-22(20)24(14-19)31-37)28(36)18-7-5-4-6-8-18/h4-10,13-14,23,31,37H,3,11-12,15-16,29-30H2,1-2H3,(H,34,35)/p+1
InChIKeyWYADDSFACFUCEH-UHFFFAOYSA-O
XLogP2.67
TPSA149.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium?
The IUPAC name of [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium (CID 142408172) is [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium.
What is the SMILES notation for [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium?
The canonical SMILES for [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium is CCN(N)c1ccc(C(CC(=O)O)c2cc3c(c([NH2+]O)c2)CCN(C(=O)c2ccccc2)C3)c(C)c1N.
What is the InChIKey of [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium?
The InChIKey is WYADDSFACFUCEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33N5O4/c1-3-33(30)25-10-9-21(17(2)27(25)29)23(15-26(34)35)19-13-20-16-32(12-11-22(20)24(14-19)31-37)28(36)18-7-5-4-6-8-18/h4-10,13-14,23,31,37H,3,11-12,15-16,29-30H2,1-2H3,(H,34,35)/p+1.
What are the key properties of [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium?
[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium has a molecular weight of 504.61 g/mol, XLogP of 2.67, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium is sourced from PubChem (CID 142408172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).