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

C38H44Cl2N4 — CID 11490973

IUPACN'-[(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
SMILESCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@@H](C1)C2
InChIInChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)/t25-,26+/m1/s1
InChIKeyJVAZMJIFYNHUQW-FTJBHMTQSA-N
MW627.70 g/mol
LogP10.83
Rot. Bonds11

About 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

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 (PubChem CID 11490973) has the molecular formula C38H44Cl2N4 and a molecular weight of 627.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID11490973
Molecular FormulaC38H44Cl2N4
Molecular Weight627.70 g/mol
Exact Mass626.29
IUPAC NameN'-[(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
SMILESCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@@H](C1)C2
InChIInChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)/t25-,26+/m1/s1
InChIKeyJVAZMJIFYNHUQW-FTJBHMTQSA-N
XLogP10.83
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 510.83
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'}

Analyze 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 with MolForge

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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'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine
CID 134153008
N'-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 67068837
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
N-[9-[(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]nonyl]-1H-pyrazole-4-sulfonamide
CID 164625440
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
6-chloro-N-(6-deuteriohexyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 87257292
(1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine
CID 51040439
(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;hydrochloride
CID 54608866
N-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-diethylethane-1,2-diamine
CID 90671337
5-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 68980489

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@@H](C1)C2.
What is the InChIKey of 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?
The InChIKey is JVAZMJIFYNHUQW-FTJBHMTQSA-N. The full InChI is InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)/t25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 627.70 g/mol, XLogP of 10.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11490973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).