N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine

C42H41Cl2N5O3 — CID 2762567

IUPACN-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cccc(CN(CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)c1
InChIInChI=1S/C42H41Cl2N5O3/c1-50-30-8-4-7-27(21-30)26-49(19-5-17-45-41-33-13-9-28(43)22-39(33)47-37-15-11-31(51-2)24-35(37)41)20-6-18-46-42-34-14-10-29(44)23-40(34)48-38-16-12-32(52-3)25-36(38)42/h4,7-16,21-25H,5-6,17-20,26H2,1-3H3,(H,45,47)(H,46,48)
InChIKeyHFDVRDSHSGEDIP-UHFFFAOYSA-N
MW734.73 g/mol
LogP10.23
Rot. Bonds15

About N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine

N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 2762567) has the molecular formula C42H41Cl2N5O3 and a molecular weight of 734.73 g/mol. Its IUPAC name is N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID2762567
Molecular FormulaC42H41Cl2N5O3
Molecular Weight734.73 g/mol
Exact Mass733.26
IUPAC NameN-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cccc(CN(CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)c1
InChIInChI=1S/C42H41Cl2N5O3/c1-50-30-8-4-7-27(21-30)26-49(19-5-17-45-41-33-13-9-28(43)22-39(33)47-37-15-11-31(51-2)24-35(37)41)20-6-18-46-42-34-14-10-29(44)23-40(34)48-38-16-12-32(52-3)25-36(38)42/h4,7-16,21-25H,5-6,17-20,26H2,1-3H3,(H,45,47)(H,46,48)
InChIKeyHFDVRDSHSGEDIP-UHFFFAOYSA-N
XLogP10.23
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.73
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine (CID 2762567) is N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine is COc1cccc(CN(CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)CCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)c1.
What is the InChIKey of N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is HFDVRDSHSGEDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41Cl2N5O3/c1-50-30-8-4-7-27(21-30)26-49(19-5-17-45-41-33-13-9-28(43)22-39(33)47-37-15-11-31(51-2)24-35(37)41)20-6-18-46-42-34-14-10-29(44)23-40(34)48-38-16-12-32(52-3)25-36(38)42/h4,7-16,21-25H,5-6,17-20,26H2,1-3H3,(H,45,47)(H,46,48).
What are the key properties of N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine?
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 734.73 g/mol, XLogP of 10.23, 15 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)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 2762567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).