N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine

C37H43Cl2N5 — CID 23644656

IUPACN'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine
SMILESCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2
InChIInChI=1S/C37H43Cl2N5/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)10-12-30(33)37(35)41-14-6-16-44(2)15-5-13-40-36-28-7-3-4-8-31(28)42-32-21-26(38)9-11-29(32)36/h9-12,17,21-22,24-25H,3-8,13-16,18-20H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyDLMKTWKCMCVAMJ-UHFFFAOYSA-N
MW628.69 g/mol
LogP9.20
Rot. Bonds10

About N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine

N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine (PubChem CID 23644656) has the molecular formula C37H43Cl2N5 and a molecular weight of 628.69 g/mol. Its IUPAC name is N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine
PubChem CID23644656
Molecular FormulaC37H43Cl2N5
Molecular Weight628.69 g/mol
Exact Mass627.29
IUPAC NameN'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine
SMILESCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2
InChIInChI=1S/C37H43Cl2N5/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)10-12-30(33)37(35)41-14-6-16-44(2)15-5-13-40-36-28-7-3-4-8-31(28)42-32-21-26(38)9-11-29(32)36/h9-12,17,21-22,24-25H,3-8,13-16,18-20H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyDLMKTWKCMCVAMJ-UHFFFAOYSA-N
XLogP9.20
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine (CID 23644656) is N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine is CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.
What is the InChIKey of N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is DLMKTWKCMCVAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43Cl2N5/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)10-12-30(33)37(35)41-14-6-16-44(2)15-5-13-40-36-28-7-3-4-8-31(28)42-32-21-26(38)9-11-29(32)36/h9-12,17,21-22,24-25H,3-8,13-16,18-20H2,1-2H3,(H,40,42)(H,41,43).
What are the key properties of N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine?
N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 628.69 g/mol, XLogP of 9.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]propyl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 23644656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).