4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine

C41H49ClN6O — CID 123162562

IUPAC4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine
SMILESCCN1CCC(Nc2c3ccccc3nc3c(C4CC(Nc5c6c(nc7cc(Cl)ccc57)CCCC6)CCN4CC)cc(OC)cc23)CC1
InChIInChI=1S/C41H49ClN6O/c1-4-47-19-16-27(17-20-47)43-40-31-11-7-9-13-36(31)46-41-33(24-29(49-3)25-34(40)41)38-23-28(18-21-48(38)5-2)44-39-30-10-6-8-12-35(30)45-37-22-26(42)14-15-32(37)39/h7,9,11,13-15,22,24-25,27-28,38H,4-6,8,10,12,16-21,23H2,1-3H3,(H,43,46)(H,44,45)
InChIKeyVOPJJYGRJHRXDT-UHFFFAOYSA-N
MW677.34 g/mol
LogP9.01
Rot. Bonds8

About 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine

4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine (PubChem CID 123162562) has the molecular formula C41H49ClN6O and a molecular weight of 677.34 g/mol. Its IUPAC name is 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine.

Molecular Properties

Compound Name4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine
PubChem CID123162562
Molecular FormulaC41H49ClN6O
Molecular Weight677.34 g/mol
Exact Mass676.37
IUPAC Name4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine
SMILESCCN1CCC(Nc2c3ccccc3nc3c(C4CC(Nc5c6c(nc7cc(Cl)ccc57)CCCC6)CCN4CC)cc(OC)cc23)CC1
InChIInChI=1S/C41H49ClN6O/c1-4-47-19-16-27(17-20-47)43-40-31-11-7-9-13-36(31)46-41-33(24-29(49-3)25-34(40)41)38-23-28(18-21-48(38)5-2)44-39-30-10-6-8-12-35(30)45-37-22-26(42)14-15-32(37)39/h7,9,11,13-15,22,24-25,27-28,38H,4-6,8,10,12,16-21,23H2,1-3H3,(H,43,46)(H,44,45)
InChIKeyVOPJJYGRJHRXDT-UHFFFAOYSA-N
XLogP9.01
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.34
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine with MolForge

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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 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine?
The IUPAC name of 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine (CID 123162562) is 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine.
What is the SMILES notation for 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine?
The canonical SMILES for 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine is CCN1CCC(Nc2c3ccccc3nc3c(C4CC(Nc5c6c(nc7cc(Cl)ccc57)CCCC6)CCN4CC)cc(OC)cc23)CC1.
What is the InChIKey of 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine?
The InChIKey is VOPJJYGRJHRXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClN6O/c1-4-47-19-16-27(17-20-47)43-40-31-11-7-9-13-36(31)46-41-33(24-29(49-3)25-34(40)41)38-23-28(18-21-48(38)5-2)44-39-30-10-6-8-12-35(30)45-37-22-26(42)14-15-32(37)39/h7,9,11,13-15,22,24-25,27-28,38H,4-6,8,10,12,16-21,23H2,1-3H3,(H,43,46)(H,44,45).
What are the key properties of 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine?
4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine has a molecular weight of 677.34 g/mol, XLogP of 9.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-1-ethylpiperidin-2-yl]-N-(1-ethylpiperidin-4-yl)-2-methoxyacridin-9-amine is sourced from PubChem (CID 123162562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).