[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium

C34H34N3O2Y- — CID 59761593

IUPAC[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium
SMILES[CH2-]CN(CCC)c1ccc(CC(=O)OCc2cc(C)cc(Nc3c4ccccc4nc4ccccc34)c2)cc1.[Y]
InChIInChI=1S/C34H34N3O2.Y/c1-4-18-37(5-2)28-16-14-25(15-17-28)22-33(38)39-23-26-19-24(3)20-27(21-26)35-34-29-10-6-8-12-31(29)36-32-13-9-7-11-30(32)34;/h6-17,19-21H,2,4-5,18,22-23H2,1,3H3,(H,35,36);/q-1;
InChIKeyZLBALPBAONTWHC-UHFFFAOYSA-N
MW605.57 g/mol
LogP7.77
Rot. Bonds10

About [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium

[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium (PubChem CID 59761593) has the molecular formula C34H34N3O2Y- and a molecular weight of 605.57 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium
PubChem CID59761593
Molecular FormulaC34H34N3O2Y-
Molecular Weight605.57 g/mol
Exact Mass605.17
IUPAC Name[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium
SMILES[CH2-]CN(CCC)c1ccc(CC(=O)OCc2cc(C)cc(Nc3c4ccccc4nc4ccccc34)c2)cc1.[Y]
InChIInChI=1S/C34H34N3O2.Y/c1-4-18-37(5-2)28-16-14-25(15-17-28)22-33(38)39-23-26-19-24(3)20-27(21-26)35-34-29-10-6-8-12-31(29)36-32-13-9-7-11-30(32)34;/h6-17,19-21H,2,4-5,18,22-23H2,1,3H3,(H,35,36);/q-1;
InChIKeyZLBALPBAONTWHC-UHFFFAOYSA-N
XLogP7.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.57
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate
CID 59761594
[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 87747510
[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate
CID 25016254
[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate
CID 57236716
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
[3-(acridin-9-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate
CID 25017284
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
CID 10414142
ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride
CID 45052581
ethyl 2-[4-[(3-aminoquinolin-4-yl)amino]phenyl]acetate
CID 57058432
ethyl 2-[[2-(4-acetamidophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8611562
[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
ethyl 2-[2-(acridin-9-ylamino)-6-amino-4-(hydroxymethyl)phenyl]acetate
CID 18962425

Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium?
The IUPAC name of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium (CID 59761593) is [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium?
The canonical SMILES for [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium is [CH2-]CN(CCC)c1ccc(CC(=O)OCc2cc(C)cc(Nc3c4ccccc4nc4ccccc34)c2)cc1.[Y].
What is the InChIKey of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium?
The InChIKey is ZLBALPBAONTWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N3O2.Y/c1-4-18-37(5-2)28-16-14-25(15-17-28)22-33(38)39-23-26-19-24(3)20-27(21-26)35-34-29-10-6-8-12-31(29)36-32-13-9-7-11-30(32)34;/h6-17,19-21H,2,4-5,18,22-23H2,1,3H3,(H,35,36);/q-1;.
What are the key properties of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium?
[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium has a molecular weight of 605.57 g/mol, XLogP of 7.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate;yttrium is sourced from PubChem (CID 59761593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).