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-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

C44H50ClN7O4 — CID 45482002

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-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)nn1)CC2
InChIInChI=1S/C44H50ClN7O4/c1-28-19-29-21-32(20-28)42-39(22-29)47-38-25-33(45)12-13-36(38)43(42)46-15-18-51-27-34(48-49-51)10-6-4-5-7-16-50-17-14-30-24-40(55-2)41(56-3)26-37(30)44(50)31-9-8-11-35(23-31)52(53)54/h8-9,11-13,19,23-27,29,32,44H,4-7,10,14-18,20-22H2,1-3H3,(H,46,47)
InChIKeyKMVDTWJIMOFUSQ-UHFFFAOYSA-N
MW776.38 g/mol
LogP9.26
Rot. Bonds15

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-methyl-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-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (PubChem CID 45482002) has the molecular formula C44H50ClN7O4 and a molecular weight of 776.38 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-methyl-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-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
PubChem CID45482002
Molecular FormulaC44H50ClN7O4
Molecular Weight776.38 g/mol
Exact Mass775.36
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-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)nn1)CC2
InChIInChI=1S/C44H50ClN7O4/c1-28-19-29-21-32(20-28)42-39(22-29)47-38-25-33(45)12-13-36(38)43(42)46-15-18-51-27-34(48-49-51)10-6-4-5-7-16-50-17-14-30-24-40(55-2)41(56-3)26-37(30)44(50)31-9-8-11-35(23-31)52(53)54/h8-9,11-13,19,23-27,29,32,44H,4-7,10,14-18,20-22H2,1-3H3,(H,46,47)
InChIKeyKMVDTWJIMOFUSQ-UHFFFAOYSA-N
XLogP9.26
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.38
LogP ≤ 59.26
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-methyl-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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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-methyl-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-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (CID 45482002) 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-methyl-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-methyl-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-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)nn1)CC2.
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-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The InChIKey is KMVDTWJIMOFUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClN7O4/c1-28-19-29-21-32(20-28)42-39(22-29)47-38-25-33(45)12-13-36(38)43(42)46-15-18-51-27-34(48-49-51)10-6-4-5-7-16-50-17-14-30-24-40(55-2)41(56-3)26-37(30)44(50)31-9-8-11-35(23-31)52(53)54/h8-9,11-13,19,23-27,29,32,44H,4-7,10,14-18,20-22H2,1-3H3,(H,46,47).
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-methyl-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-methyl-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 776.38 g/mol, XLogP of 9.26, 15 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-methyl-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 45482002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).