7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

C43H50ClN6O2+ — CID 123518652

IUPAC7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(CCCCc1cn(CCCCC3=CC4Cc5[nH+]c6cc(Cl)ccc6c(N)c5C(C3)C4)nn1)CC2
InChIInChI=1S/C43H49ClN6O2/c1-51-39-24-31-16-19-49(43(30-11-4-3-5-12-30)36(31)26-40(39)52-2)17-8-7-13-34-27-50(48-47-34)18-9-6-10-28-20-29-22-32(21-28)41-38(23-29)46-37-25-33(44)14-15-35(37)42(41)45/h3-5,11-12,14-15,20,24-27,29,32,43H,6-10,13,16-19,21-23H2,1-2H3,(H2,45,46)/p+1
InChIKeyHWQYIYZIUPZYDJ-UHFFFAOYSA-O
MW718.37 g/mol
LogP8.32
Rot. Bonds13

About 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (PubChem CID 123518652) has the molecular formula C43H50ClN6O2+ and a molecular weight of 718.37 g/mol. Its IUPAC name is 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

Molecular Properties

Compound Name7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
PubChem CID123518652
Molecular FormulaC43H50ClN6O2+
Molecular Weight718.37 g/mol
Exact Mass717.37
IUPAC Name7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(CCCCc1cn(CCCCC3=CC4Cc5[nH+]c6cc(Cl)ccc6c(N)c5C(C3)C4)nn1)CC2
InChIInChI=1S/C43H49ClN6O2/c1-51-39-24-31-16-19-49(43(30-11-4-3-5-12-30)36(31)26-40(39)52-2)17-8-7-13-34-27-50(48-47-34)18-9-6-10-28-20-29-22-32(21-28)41-38(23-29)46-37-25-33(44)14-15-35(37)42(41)45/h3-5,11-12,14-15,20,24-27,29,32,43H,6-10,13,16-19,21-23H2,1-2H3,(H2,45,46)/p+1
InChIKeyHWQYIYZIUPZYDJ-UHFFFAOYSA-O
XLogP8.32
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.37
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine with MolForge

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Related Compounds

7-chloro-N-[2-[4-[6-[6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]hexyl]triazol-1-yl]ethyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 45482003
15-[4-[4-[4-[2-(2-benzyl-4,5-dimethoxyphenyl)ethylamino]butyl]triazol-1-yl]butyl]-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 71241691
methyl 1-[4-[(1R,13R)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]butyl]triazole-4-carboxylate
CID 71527363
(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 11428474
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 89397918
6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol
CID 91928559
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
5-chloro-4-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 31429466
[1-[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)ethyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate
CID 71237046
7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one
CID 135912892
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142

Frequently Asked Questions

What is the IUPAC name of 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The IUPAC name of 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (CID 123518652) is 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.
What is the SMILES notation for 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The canonical SMILES for 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCc1cn(CCCCC3=CC4Cc5[nH+]c6cc(Cl)ccc6c(N)c5C(C3)C4)nn1)CC2.
What is the InChIKey of 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The InChIKey is HWQYIYZIUPZYDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H49ClN6O2/c1-51-39-24-31-16-19-49(43(30-11-4-3-5-12-30)36(31)26-40(39)52-2)17-8-7-13-34-27-50(48-47-34)18-9-6-10-28-20-29-22-32(21-28)41-38(23-29)46-37-25-33(44)14-15-35(37)42(41)45/h3-5,11-12,14-15,20,24-27,29,32,43H,6-10,13,16-19,21-23H2,1-2H3,(H2,45,46)/p+1.
What are the key properties of 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine has a molecular weight of 718.37 g/mol, XLogP of 8.32, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is sourced from PubChem (CID 123518652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).