(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride

C46H50Cl2N4O4 — CID 6444990

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride
SMILESCN1C2CCC1CC(OC(=O)/C(=C\c1ccccc1)c1ccc(/N=N/c3ccc(/C(=C/c4ccccc4)C(=O)OC4CC5CCC(C4)N5C)cc3)cc1)C2.Cl.Cl
InChIInChI=1S/C46H48N4O4.2ClH/c1-49-37-21-22-38(49)28-41(27-37)53-45(51)43(25-31-9-5-3-6-10-31)33-13-17-35(18-14-33)47-48-36-19-15-34(16-20-36)44(26-32-11-7-4-8-12-32)46(52)54-42-29-39-23-24-40(30-42)50(39)2;;/h3-20,25-26,37-42H,21-24,27-30H2,1-2H3;2*1H/b43-25-,44-26-,48-47+;;
InChIKeyCAPYPDNOLGFQDN-BRRUDIEDSA-N
MW793.84 g/mol
LogP10.36
Rot. Bonds10

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride (PubChem CID 6444990) has the molecular formula C46H50Cl2N4O4 and a molecular weight of 793.84 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride
PubChem CID6444990
Molecular FormulaC46H50Cl2N4O4
Molecular Weight793.84 g/mol
Exact Mass792.32
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride
SMILESCN1C2CCC1CC(OC(=O)/C(=C\c1ccccc1)c1ccc(/N=N/c3ccc(/C(=C/c4ccccc4)C(=O)OC4CC5CCC(C4)N5C)cc3)cc1)C2.Cl.Cl
InChIInChI=1S/C46H48N4O4.2ClH/c1-49-37-21-22-38(49)28-41(27-37)53-45(51)43(25-31-9-5-3-6-10-31)33-13-17-35(18-14-33)47-48-36-19-15-34(16-20-36)44(26-32-11-7-4-8-12-32)46(52)54-42-29-39-23-24-40(30-42)50(39)2;;/h3-20,25-26,37-42H,21-24,27-30H2,1-2H3;2*1H/b43-25-,44-26-,48-47+;;
InChIKeyCAPYPDNOLGFQDN-BRRUDIEDSA-N
XLogP10.36
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.84
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride (CID 6444990) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride is CN1C2CCC1CC(OC(=O)/C(=C\c1ccccc1)c1ccc(/N=N/c3ccc(/C(=C/c4ccccc4)C(=O)OC4CC5CCC(C4)N5C)cc3)cc1)C2.Cl.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride?
The InChIKey is CAPYPDNOLGFQDN-BRRUDIEDSA-N. The full InChI is InChI=1S/C46H48N4O4.2ClH/c1-49-37-21-22-38(49)28-41(27-37)53-45(51)43(25-31-9-5-3-6-10-31)33-13-17-35(18-14-33)47-48-36-19-15-34(16-20-36)44(26-32-11-7-4-8-12-32)46(52)54-42-29-39-23-24-40(30-42)50(39)2;;/h3-20,25-26,37-42H,21-24,27-30H2,1-2H3;2*1H/b43-25-,44-26-,48-47+;;.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride has a molecular weight of 793.84 g/mol, XLogP of 10.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride is sourced from PubChem (CID 6444990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).