5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide

C47H54ClN7O6 — CID 162438551

IUPAC5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
SMILESCC(CCC(=O)NC=O)N(C)C(=O)c1cc(N2CC3(CC(CN4CCN(c5ccc(C(=O)N6C7CCC6CC(Oc6ccc(C#N)c(Cl)c6)C7)cc5)CC4)C3)C2)ccc1C=O
InChIInChI=1S/C47H54ClN7O6/c1-31(3-14-44(58)50-30-57)51(2)46(60)42-21-37(10-6-35(42)27-56)54-28-47(29-54)23-32(24-47)26-52-15-17-53(18-16-52)36-8-4-33(5-9-36)45(59)55-38-11-12-39(55)20-41(19-38)61-40-13-7-34(25-49)43(48)22-40/h4-10,13,21-22,27,30-32,38-39,41H,3,11-12,14-20,23-24,26,28-29H2,1-2H3,(H,50,57,58)
InChIKeyXQWZWSBHTDKMKK-UHFFFAOYSA-N
MW848.45 g/mol
LogP5.79
Rot. Bonds14

About 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide

5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide (PubChem CID 162438551) has the molecular formula C47H54ClN7O6 and a molecular weight of 848.45 g/mol. Its IUPAC name is 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

Compound Name5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
PubChem CID162438551
Molecular FormulaC47H54ClN7O6
Molecular Weight848.45 g/mol
Exact Mass847.38
IUPAC Name5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
SMILESCC(CCC(=O)NC=O)N(C)C(=O)c1cc(N2CC3(CC(CN4CCN(c5ccc(C(=O)N6C7CCC6CC(Oc6ccc(C#N)c(Cl)c6)C7)cc5)CC4)C3)C2)ccc1C=O
InChIInChI=1S/C47H54ClN7O6/c1-31(3-14-44(58)50-30-57)51(2)46(60)42-21-37(10-6-35(42)27-56)54-28-47(29-54)23-32(24-47)26-52-15-17-53(18-16-52)36-8-4-33(5-9-36)45(59)55-38-11-12-39(55)20-41(19-38)61-40-13-7-34(25-49)43(48)22-40/h4-10,13,21-22,27,30-32,38-39,41H,3,11-12,14-20,23-24,26,28-29H2,1-2H3,(H,50,57,58)
InChIKeyXQWZWSBHTDKMKK-UHFFFAOYSA-N
XLogP5.79
TPSA146.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.45
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?
The IUPAC name of 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide (CID 162438551) is 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide.
What is the SMILES notation for 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?
The canonical SMILES for 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide is CC(CCC(=O)NC=O)N(C)C(=O)c1cc(N2CC3(CC(CN4CCN(c5ccc(C(=O)N6C7CCC6CC(Oc6ccc(C#N)c(Cl)c6)C7)cc5)CC4)C3)C2)ccc1C=O.
What is the InChIKey of 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?
The InChIKey is XQWZWSBHTDKMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN7O6/c1-31(3-14-44(58)50-30-57)51(2)46(60)42-21-37(10-6-35(42)27-56)54-28-47(29-54)23-32(24-47)26-52-15-17-53(18-16-52)36-8-4-33(5-9-36)45(59)55-38-11-12-39(55)20-41(19-38)61-40-13-7-34(25-49)43(48)22-40/h4-10,13,21-22,27,30-32,38-39,41H,3,11-12,14-20,23-24,26,28-29H2,1-2H3,(H,50,57,58).
What are the key properties of 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?
5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide has a molecular weight of 848.45 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 162438551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).