6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine

C41H45Cl2N7O2 — CID 123978598

IUPAC6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC3CCN(C)C(c4cc(OC)cc5c(NCCN6CCN(C)CC6)c6ccc(Cl)cc6nc45)C3)c2c1
InChIInChI=1S/C41H45Cl2N7O2/c1-48-15-17-50(18-16-48)14-12-44-39-30-8-5-26(43)20-37(30)47-41-33(23-29(52-4)24-34(39)41)38-21-27(11-13-49(38)2)45-40-31-9-6-25(42)19-36(31)46-35-10-7-28(51-3)22-32(35)40/h5-10,19-20,22-24,27,38H,11-18,21H2,1-4H3,(H,44,47)(H,45,46)
InChIKeyXPIJQFHNESPGPJ-UHFFFAOYSA-N
MW738.76 g/mol
LogP8.32
Rot. Bonds9

About 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine

6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine (PubChem CID 123978598) has the molecular formula C41H45Cl2N7O2 and a molecular weight of 738.76 g/mol. Its IUPAC name is 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine.

Molecular Properties

Compound Name6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine
PubChem CID123978598
Molecular FormulaC41H45Cl2N7O2
Molecular Weight738.76 g/mol
Exact Mass737.30
IUPAC Name6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC3CCN(C)C(c4cc(OC)cc5c(NCCN6CCN(C)CC6)c6ccc(Cl)cc6nc45)C3)c2c1
InChIInChI=1S/C41H45Cl2N7O2/c1-48-15-17-50(18-16-48)14-12-44-39-30-8-5-26(43)20-37(30)47-41-33(23-29(52-4)24-34(39)41)38-21-27(11-13-49(38)2)45-40-31-9-6-25(42)19-36(31)46-35-10-7-28(51-3)22-32(35)40/h5-10,19-20,22-24,27,38H,11-18,21H2,1-4H3,(H,44,47)(H,45,46)
InChIKeyXPIJQFHNESPGPJ-UHFFFAOYSA-N
XLogP8.32
TPSA78.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.76
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(+-)-Quinacrine
CID 237
Quinacrine Dihydrochloride
CID 6239
6-Chloro-2-methoxy-9-acridinamine
CID 19080
Acridine mustard
CID 8971
Quinacrine dihydrochloride dihydrate
CID 2725002
(R)-quinacrine
CID 446536
(4-Aminobutyl)(3-aminopropyl){3-[(6-chloro-2-methyloxyacridin-9-yl)amino]propyl}amine
CID 470828
N1,N1-Bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-1,4-pentanediamine
CID 20194
N1-(2-Chloroethyl)-N3-(6-chloro-2-methoxy-9-acridinyl)-1,3-propanediamine
CID 28241
Icr 191
CID 54606642
N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine
CID 9831373
Quinacrine mustard dihydrochloride
CID 20193

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?
The IUPAC name of 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine (CID 123978598) is 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine.
What is the SMILES notation for 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?
The canonical SMILES for 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine is COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(C)C(c4cc(OC)cc5c(NCCN6CCN(C)CC6)c6ccc(Cl)cc6nc45)C3)c2c1.
What is the InChIKey of 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?
The InChIKey is XPIJQFHNESPGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45Cl2N7O2/c1-48-15-17-50(18-16-48)14-12-44-39-30-8-5-26(43)20-37(30)47-41-33(23-29(52-4)24-34(39)41)38-21-27(11-13-49(38)2)45-40-31-9-6-25(42)19-36(31)46-35-10-7-28(51-3)22-32(35)40/h5-10,19-20,22-24,27,38H,11-18,21H2,1-4H3,(H,44,47)(H,45,46).
What are the key properties of 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?
6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine has a molecular weight of 738.76 g/mol, XLogP of 8.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]-1-methylpiperidin-2-yl]-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine is sourced from PubChem (CID 123978598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).