8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide

C30H40N4O3 — CID 172757084

IUPAC8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCCNC(=O)N1CC2CCC(C1)C2N(C)CCCC(c1ccc(C#N)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H40N4O3/c1-5-32-30(35)34-19-24-12-13-25(20-34)29(24)33(2)16-6-7-26(22-10-8-21(18-31)9-11-22)23-14-15-27(36-3)28(17-23)37-4/h8-11,14-15,17,24-26,29H,5-7,12-13,16,19-20H2,1-4H3,(H,32,35)
InChIKeyLEBCAKSYRYNJSF-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.86
Rot. Bonds10

About 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide

8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 172757084) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID172757084
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCCNC(=O)N1CC2CCC(C1)C2N(C)CCCC(c1ccc(C#N)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H40N4O3/c1-5-32-30(35)34-19-24-12-13-25(20-34)29(24)33(2)16-6-7-26(22-10-8-21(18-31)9-11-22)23-14-15-27(36-3)28(17-23)37-4/h8-11,14-15,17,24-26,29H,5-7,12-13,16,19-20H2,1-4H3,(H,32,35)
InChIKeyLEBCAKSYRYNJSF-UHFFFAOYSA-N
XLogP4.86
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide (CID 172757084) is 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide is CCNC(=O)N1CC2CCC(C1)C2N(C)CCCC(c1ccc(C#N)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is LEBCAKSYRYNJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-5-32-30(35)34-19-24-12-13-25(20-34)29(24)33(2)16-6-7-26(22-10-8-21(18-31)9-11-22)23-14-15-27(36-3)28(17-23)37-4/h8-11,14-15,17,24-26,29H,5-7,12-13,16,19-20H2,1-4H3,(H,32,35).
What are the key properties of 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide?
8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-methylamino]-N-ethyl-3-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 172757084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).