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

C43H51ClN6O2 — CID 71241691

IUPAC15-[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
SMILESCOc1cc(CCNCCCCc2cn(CCCCC3=CC4Cc5nc6cc(Cl)ccc6c(N)c5C(C3)C4)nn2)c(Cc2ccccc2)cc1OC
InChIInChI=1S/C43H51ClN6O2/c1-51-40-25-32(33(26-41(40)52-2)21-29-10-4-3-5-11-29)16-18-46-17-8-6-13-36-28-50(49-48-36)19-9-7-12-30-20-31-23-34(22-30)42-39(24-31)47-38-27-35(44)14-15-37(38)43(42)45/h3-5,10-11,14-15,20,25-28,31,34,46H,6-9,12-13,16-19,21-24H2,1-2H3,(H2,45,47)
InChIKeyFBZHQUQVRMYLGQ-UHFFFAOYSA-N
MW719.37 g/mol
LogP8.67
Rot. Bonds17

About 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

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 (PubChem CID 71241691) has the molecular formula C43H51ClN6O2 and a molecular weight of 719.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-[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
PubChem CID71241691
Molecular FormulaC43H51ClN6O2
Molecular Weight719.37 g/mol
Exact Mass718.38
IUPAC Name15-[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
SMILESCOc1cc(CCNCCCCc2cn(CCCCC3=CC4Cc5nc6cc(Cl)ccc6c(N)c5C(C3)C4)nn2)c(Cc2ccccc2)cc1OC
InChIInChI=1S/C43H51ClN6O2/c1-51-40-25-32(33(26-41(40)52-2)21-29-10-4-3-5-11-29)16-18-46-17-8-6-13-36-28-50(49-48-36)19-9-7-12-30-20-31-23-34(22-30)42-39(24-31)47-38-27-35(44)14-15-37(38)43(42)45/h3-5,10-11,14-15,20,25-28,31,34,46H,6-9,12-13,16-19,21-24H2,1-2H3,(H2,45,47)
InChIKeyFBZHQUQVRMYLGQ-UHFFFAOYSA-N
XLogP8.67
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.37
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CCNCCCCc2cn(CCCCC3=CC4Cc5nc6cc(Cl)ccc6c(N)c5C(C3)C4)nn2)c(Cc2ccccc2)cc1OC.
What is the InChIKey of 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?
The InChIKey is FBZHQUQVRMYLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN6O2/c1-51-40-25-32(33(26-41(40)52-2)21-29-10-4-3-5-11-29)16-18-46-17-8-6-13-36-28-50(49-48-36)19-9-7-12-30-20-31-23-34(22-30)42-39(24-31)47-38-27-35(44)14-15-37(38)43(42)45/h3-5,10-11,14-15,20,25-28,31,34,46H,6-9,12-13,16-19,21-24H2,1-2H3,(H2,45,47).
What are the key properties of 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?
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 has a molecular weight of 719.37 g/mol, XLogP of 8.67, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71241691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).