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

C45H52ClN7O4 — CID 45482003

IUPAC7-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
SMILESCCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6C5c5cccc([N+](=O)[O-])c5)nn4)c3C(C1)C2
InChIInChI=1S/C45H52ClN7O4/c1-4-29-20-30-22-33(21-29)43-40(23-30)48-39-26-34(46)13-14-37(39)44(43)47-16-19-52-28-35(49-50-52)11-7-5-6-8-17-51-18-15-31-25-41(56-2)42(57-3)27-38(31)45(51)32-10-9-12-36(24-32)53(54)55/h9-10,12-14,20,24-28,30,33,45H,4-8,11,15-19,21-23H2,1-3H3,(H,47,48)
InChIKeyDRYDFCTXPZWATR-UHFFFAOYSA-N
MW790.41 g/mol
LogP9.65
Rot. Bonds16

About 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

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 (PubChem CID 45482003) has the molecular formula C45H52ClN7O4 and a molecular weight of 790.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID45482003
Molecular FormulaC45H52ClN7O4
Molecular Weight790.41 g/mol
Exact Mass789.38
IUPAC Name7-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
SMILESCCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6C5c5cccc([N+](=O)[O-])c5)nn4)c3C(C1)C2
InChIInChI=1S/C45H52ClN7O4/c1-4-29-20-30-22-33(21-29)43-40(23-30)48-39-26-34(46)13-14-37(39)44(43)47-16-19-52-28-35(49-50-52)11-7-5-6-8-17-51-18-15-31-25-41(56-2)42(57-3)27-38(31)45(51)32-10-9-12-36(24-32)53(54)55/h9-10,12-14,20,24-28,30,33,45H,4-8,11,15-19,21-23H2,1-3H3,(H,47,48)
InChIKeyDRYDFCTXPZWATR-UHFFFAOYSA-N
XLogP9.65
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.41
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 53253001
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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 122202725
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 122202678
[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-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
7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one
CID 135912892
6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol
CID 91928559
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
1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 1043024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6C5c5cccc([N+](=O)[O-])c5)nn4)c3C(C1)C2.
What is the InChIKey of 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?
The InChIKey is DRYDFCTXPZWATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN7O4/c1-4-29-20-30-22-33(21-29)43-40(23-30)48-39-26-34(46)13-14-37(39)44(43)47-16-19-52-28-35(49-50-52)11-7-5-6-8-17-51-18-15-31-25-41(56-2)42(57-3)27-38(31)45(51)32-10-9-12-36(24-32)53(54)55/h9-10,12-14,20,24-28,30,33,45H,4-8,11,15-19,21-23H2,1-3H3,(H,47,48).
What are the key properties of 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?
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 has a molecular weight of 790.41 g/mol, XLogP of 9.65, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45482003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).