(4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

C28H28N4O — CID 39070210

IUPAC(4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCOc1cc(N[C@@H](C)CCCNc2c3ccccc3nc3ccccc23)c2ncccc2c1
InChIInChI=1S/C28H28N4O/c1-19(31-26-18-21(33-2)17-20-10-8-16-29-27(20)26)9-7-15-30-28-22-11-3-5-13-24(22)32-25-14-6-4-12-23(25)28/h3-6,8,10-14,16-19,31H,7,9,15H2,1-2H3,(H,30,32)/t19-/m0/s1
InChIKeyQNJMGYLKKDFDOQ-IBGZPJMESA-N
MW436.56 g/mol
LogP6.64
Rot. Bonds8

About (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

(4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine (PubChem CID 39070210) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name(4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
PubChem CID39070210
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name(4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCOc1cc(N[C@@H](C)CCCNc2c3ccccc3nc3ccccc23)c2ncccc2c1
InChIInChI=1S/C28H28N4O/c1-19(31-26-18-21(33-2)17-20-10-8-16-29-27(20)26)9-7-15-30-28-22-11-3-5-13-24(22)32-25-14-6-4-12-23(25)28/h3-6,8,10-14,16-19,31H,7,9,15H2,1-2H3,(H,30,32)/t19-/m0/s1
InChIKeyQNJMGYLKKDFDOQ-IBGZPJMESA-N
XLogP6.64
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-heptan-2-yl-6-methoxyquinolin-8-amine
CID 70828579
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
CID 70681420
N'-[(4S)-4-[(6-methoxyquinolin-8-yl)amino]pentyl]-N,N-dimethylmethanimidamide
CID 97301861
N'-hydroxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]butanediamide
CID 171352046
3-N,5-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-3,5-dicarboxamide;hydrochloride
CID 53324732
1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 118713307
1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 134131561
1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;urea
CID 21115016
(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 71593216
1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 135122121

Frequently Asked Questions

What is the IUPAC name of (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The IUPAC name of (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine (CID 39070210) is (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine.
What is the SMILES notation for (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The canonical SMILES for (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine is COc1cc(N[C@@H](C)CCCNc2c3ccccc3nc3ccccc23)c2ncccc2c1.
What is the InChIKey of (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The InChIKey is QNJMGYLKKDFDOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28N4O/c1-19(31-26-18-21(33-2)17-20-10-8-16-29-27(20)26)9-7-15-30-28-22-11-3-5-13-24(22)32-25-14-6-4-12-23(25)28/h3-6,8,10-14,16-19,31H,7,9,15H2,1-2H3,(H,30,32)/t19-/m0/s1.
What are the key properties of (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
(4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine has a molecular weight of 436.56 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-N-acridin-9-yl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine is sourced from PubChem (CID 39070210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).