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

C37H43ClN4 — CID 135008389

IUPACN'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
SMILESCC1=CC2CC(C1)Cc1c2nc2cc(Cl)ccc2c1NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C37H43ClN4/c1-24-19-25-21-26(20-24)35-31(22-25)37(30-16-15-27(38)23-34(30)42-35)40-18-10-4-2-3-9-17-39-36-28-11-5-7-13-32(28)41-33-14-8-6-12-29(33)36/h5,7,11,13,15-16,20,23,25-26H,2-4,6,8-10,12,14,17-19,21-22H2,1H3,(H,39,41)(H,40,42)
InChIKeyPMPZBOKMSLCMKI-UHFFFAOYSA-N
MW579.23 g/mol
LogP9.79
Rot. Bonds10

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

N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine (PubChem CID 135008389) has the molecular formula C37H43ClN4 and a molecular weight of 579.23 g/mol. Its IUPAC name is N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine.

Molecular Properties

Compound NameN'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
PubChem CID135008389
Molecular FormulaC37H43ClN4
Molecular Weight579.23 g/mol
Exact Mass578.32
IUPAC NameN'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
SMILESCC1=CC2CC(C1)Cc1c2nc2cc(Cl)ccc2c1NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C37H43ClN4/c1-24-19-25-21-26(20-24)35-31(22-25)37(30-16-15-27(38)23-34(30)42-35)40-18-10-4-2-3-9-17-39-36-28-11-5-7-13-32(28)41-33-14-8-6-12-29(33)36/h5,7,11,13,15-16,20,23,25-26H,2-4,6,8-10,12,14,17-19,21-22H2,1H3,(H,39,41)(H,40,42)
InChIKeyPMPZBOKMSLCMKI-UHFFFAOYSA-N
XLogP9.79
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.23
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine;dihydrochloride
CID 56951225
N'-[(1R,13R)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]-N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 11490973
6-chloro-N-decyl-1,2,3,4-tetrahydroacridin-9-amine
CID 71661697
6-chloro-N-hexyl-1,2,3,4-tetrahydroacridin-9-amine
CID 51040023
6-chloro-N-(6-deuteriohexyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 87257292
N'-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 67068837
N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine;dihydrochloride
CID 23644646
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)hexane-1,6-diamine
CID 15490813
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine;hydrochloride
CID 45265092
N-phenyl-N'-(1,2,3,4-tetrahydroacridin-9-yl)dodecane-1,12-diamine
CID 46889316
N-(7-phenylheptyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 10761844

Frequently Asked Questions

What is the IUPAC name of N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine?
The IUPAC name of N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine (CID 135008389) is N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine.
What is the SMILES notation for N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine?
The canonical SMILES for N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine is CC1=CC2CC(C1)Cc1c2nc2cc(Cl)ccc2c1NCCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine?
The InChIKey is PMPZBOKMSLCMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN4/c1-24-19-25-21-26(20-24)35-31(22-25)37(30-16-15-27(38)23-34(30)42-35)40-18-10-4-2-3-9-17-39-36-28-11-5-7-13-32(28)41-33-14-8-6-12-29(33)36/h5,7,11,13,15-16,20,23,25-26H,2-4,6,8-10,12,14,17-19,21-22H2,1H3,(H,39,41)(H,40,42).
What are the key properties of N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine?
N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine has a molecular weight of 579.23 g/mol, XLogP of 9.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloro-15-methyl-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,15-hexaen-10-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine is sourced from PubChem (CID 135008389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).