N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine

C29H30Cl2N6O2 — CID 155355406

IUPACN'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCN(C)COCN(C)CNc3ccnc4cc(Cl)ccc34)c2c1
InChIInChI=1S/C29H30Cl2N6O2/c1-36(15-33-25-10-11-32-27-12-19(30)4-7-22(25)27)17-39-18-37(2)16-34-29-23-8-5-20(31)13-28(23)35-26-9-6-21(38-3)14-24(26)29/h4-14H,15-18H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyYBHYGKLYILXDKC-UHFFFAOYSA-N
MW565.51 g/mol
LogP6.49
Rot. Bonds11

About N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine

N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine (PubChem CID 155355406) has the molecular formula C29H30Cl2N6O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine.

Molecular Properties

Compound NameN'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine
PubChem CID155355406
Molecular FormulaC29H30Cl2N6O2
Molecular Weight565.51 g/mol
Exact Mass564.18
IUPAC NameN'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCN(C)COCN(C)CNc3ccnc4cc(Cl)ccc34)c2c1
InChIInChI=1S/C29H30Cl2N6O2/c1-36(15-33-25-10-11-32-27-12-19(30)4-7-22(25)27)17-39-18-37(2)16-34-29-23-8-5-20(31)13-28(23)35-26-9-6-21(38-3)14-24(26)29/h4-14H,15-18H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyYBHYGKLYILXDKC-UHFFFAOYSA-N
XLogP6.49
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine
CID 155731585
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine
CID 154727097
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
CID 158996243
N-(6-chloro-2-methoxyacridin-9-yl)-N'-methoxy-N'-methylethane-1,2-diamine
CID 170597932
2-[2-[2-(2-aminoethoxy)ethyl-methylamino]ethoxy]ethanamine;4-bromo-7-chloroquinoline;6-chloro-N-[2-[2-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethoxy]ethyl-methylamino]ethoxy]ethyl]-2-methylacridin-9-amine;7-chloro-N-[2-[2-[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl-methylamino]ethoxy]ethyl]quinolin-4-amine;6,9-dichloro-2-methylacridine;palladium
CID 167653970
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylbutane-1,4-diamine
CID 22709
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylhexane-1,6-diamine
CID 15329153
N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
CID 511167
6-chloro-2-methoxy-N-octylacridin-9-amine
CID 44537218
2-N-(6-chloro-2-methoxyacridin-9-yl)-2-N',2-N'-diethylpentane-2,2-diamine
CID 141235357
6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 21198481

Frequently Asked Questions

What is the IUPAC name of N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine?
The IUPAC name of N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine (CID 155355406) is N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine.
What is the SMILES notation for N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine?
The canonical SMILES for N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine is COc1ccc2nc3cc(Cl)ccc3c(NCN(C)COCN(C)CNc3ccnc4cc(Cl)ccc34)c2c1.
What is the InChIKey of N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine?
The InChIKey is YBHYGKLYILXDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O2/c1-36(15-33-25-10-11-32-27-12-19(30)4-7-22(25)27)17-39-18-37(2)16-34-29-23-8-5-20(31)13-28(23)35-26-9-6-21(38-3)14-24(26)29/h4-14H,15-18H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine?
N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine has a molecular weight of 565.51 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl-methylamino]methoxymethyl]-N-(7-chloroquinolin-4-yl)-N'-methylmethanediamine is sourced from PubChem (CID 155355406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).